Molecule SMILES: CC(=O)C1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.43272, 1.53861, 1.25381
Dipole moment mu (Debye): 3.34
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1098.5614
Zero-point vibrational energy (Hartree): 0.169655
Internal energy at 0 K (Hartree): -403.123458
Internal energy at 298.15 K (Hartree): -403.114487
Enthalpy at 298.15 K (Hartree): -403.113543
Free energy at 298.15 K (Hartree): -403.157293
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1910.5208039991
Atomization energy at 298.15 K (kcal/mol): -1922.666868203
Atomization enthalpy at 298.15 K (kcal/mol): -1933.928772226
Atomization free energy at 298.15 K (kcal/mol): -1775.504085032