Molecule SMILES: OC1C2CN(CC12)C=O
Rotational constants A, B, C (GHz): 3.15836, 1.22609, 1.18365
Dipole moment mu (Debye): 3.67
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1111.5044
Zero-point vibrational energy (Hartree): 0.149045
Internal energy at 0 K (Hartree): -439.09708
Internal energy at 298.15 K (Hartree): -439.088962
Enthalpy at 298.15 K (Hartree): -439.088018
Free energy at 298.15 K (Hartree): -439.130006
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1757.6351387481
Atomization energy at 298.15 K (kcal/mol): -1768.538735132
Atomization enthalpy at 298.15 K (kcal/mol): -1778.614647145
Atomization free energy at 298.15 K (kcal/mol): -1635.1629522