Molecule SMILES: O=CCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.01326, 1.26651, 1.23449
Dipole moment mu (Debye): 2.0644
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1015.854
Zero-point vibrational energy (Hartree): 0.142209
Internal energy at 0 K (Hartree): -363.787988
Internal energy at 298.15 K (Hartree): -363.78065
Enthalpy at 298.15 K (Hartree): -363.779706
Free energy at 298.15 K (Hartree): -363.820797
Heat capacity at 298.15 K (cal/mol K): 26.963
Atomization energy at 0 K (kcal/mol): -1604.201030631
Atomization energy at 298.15 K (kcal/mol): -1614.7055312911
Atomization enthalpy at 298.15 K (kcal/mol): -1624.189074808
Atomization free energy at 298.15 K (kcal/mol): -1491.038567607