Molecule SMILES: CC1NC11C2CC2C1=O
Rotational constants A, B, C (GHz): 2.58734, 1.55462, 1.14516
Dipole moment mu (Debye): 2.6175
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1104.8397
Zero-point vibrational energy (Hartree): 0.147439
Internal energy at 0 K (Hartree): -401.916041
Internal energy at 298.15 K (Hartree): -401.907821
Enthalpy at 298.15 K (Hartree): -401.906877
Free energy at 298.15 K (Hartree): -401.948821
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1780.70738966
Atomization energy at 298.15 K (kcal/mol): -1791.5476076351
Atomization enthalpy at 298.15 K (kcal/mol): -1801.623519648
Atomization free energy at 298.15 K (kcal/mol): -1658.39961047