Molecule SMILES: COC=NC1CCC1=O
Rotational constants A, B, C (GHz): 3.73106, 0.87385, 0.74013
Dipole moment mu (Debye): 0.622
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1534.9394
Zero-point vibrational energy (Hartree): 0.145219
Internal energy at 0 K (Hartree): -439.08185
Internal energy at 298.15 K (Hartree): -439.072216
Enthalpy at 298.15 K (Hartree): -439.071272
Free energy at 298.15 K (Hartree): -439.118064
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1748.078176678
Atomization energy at 298.15 K (kcal/mol): -1758.0304694181
Atomization enthalpy at 298.15 K (kcal/mol): -1768.106381431
Atomization free energy at 298.15 K (kcal/mol): -1627.6692397221