Molecule SMILES: OC1CC2(C1)NC2C=O
Rotational constants A, B, C (GHz): 3.77341, 0.87244, 0.8051
Dipole moment mu (Debye): 2.3357
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1424.1384
Zero-point vibrational energy (Hartree): 0.146109
Internal energy at 0 K (Hartree): -439.049558
Internal energy at 298.15 K (Hartree): -439.04079
Enthalpy at 298.15 K (Hartree): -439.039846
Free energy at 298.15 K (Hartree): -439.083539
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1727.81465605
Atomization energy at 298.15 K (kcal/mol): -1738.310371584
Atomization enthalpy at 298.15 K (kcal/mol): -1748.386283597
Atomization free energy at 298.15 K (kcal/mol): -1606.0044914971