Molecule SMILES: CC1C2CC11NC(=O)C21
Rotational constants A, B, C (GHz): 3.24919, 1.37594, 1.2502
Dipole moment mu (Debye): 3.5282
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1065.3956
Zero-point vibrational energy (Hartree): 0.148199
Internal energy at 0 K (Hartree): -401.848821
Internal energy at 298.15 K (Hartree): -401.841377
Enthalpy at 298.15 K (Hartree): -401.840432
Free energy at 298.15 K (Hartree): -401.880468
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1738.52623468
Atomization energy at 298.15 K (kcal/mol): -1749.8533996391
Atomization enthalpy at 298.15 K (kcal/mol): -1759.928684143
Atomization free energy at 298.15 K (kcal/mol): -1615.5074877931