Molecule SMILES: CC12CC1CNC(=O)C2
Rotational constants A, B, C (GHz): 2.61195, 1.50671, 1.13485
Dipole moment mu (Debye): 3.7654
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1129.5346
Zero-point vibrational energy (Hartree): 0.172779
Internal energy at 0 K (Hartree): -403.187215
Internal energy at 298.15 K (Hartree): -403.1789
Enthalpy at 298.15 K (Hartree): -403.177956
Free energy at 298.15 K (Hartree): -403.219892
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1950.528895312
Atomization energy at 298.15 K (kcal/mol): -1963.0866054201
Atomization enthalpy at 298.15 K (kcal/mol): -1974.348509443
Atomization free energy at 298.15 K (kcal/mol): -1814.7855209231