Molecule SMILES: COC1CCCNC1=O
Rotational constants A, B, C (GHz): 2.77305, 1.33947, 0.9571
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1252.0216
Zero-point vibrational energy (Hartree): 0.172483
Internal energy at 0 K (Hartree): -440.322203
Internal energy at 298.15 K (Hartree): -440.313285
Enthalpy at 298.15 K (Hartree): -440.312341
Free energy at 298.15 K (Hartree): -440.356177
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1898.5592274411
Atomization energy at 298.15 K (kcal/mol): -1910.737922113
Atomization enthalpy at 298.15 K (kcal/mol): -1921.999826136
Atomization free energy at 298.15 K (kcal/mol): -1763.3737085531