Molecule SMILES: O=C1CC2(NC12)C1CC1
Rotational constants A, B, C (GHz): 3.73735, 1.11131, 0.99482
Dipole moment mu (Debye): 4.1316
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1219.6998
Zero-point vibrational energy (Hartree): 0.147482
Internal energy at 0 K (Hartree): -401.903467
Internal energy at 298.15 K (Hartree): -401.895472
Enthalpy at 298.15 K (Hartree): -401.894527
Free energy at 298.15 K (Hartree): -401.936589
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1772.817091494
Atomization energy at 298.15 K (kcal/mol): -1783.798498994
Atomization enthalpy at 298.15 K (kcal/mol): -1793.873783498
Atomization free energy at 298.15 K (kcal/mol): -1650.7239203821