Molecule SMILES: N=C1CCC(O1)C1CO1
Rotational constants A, B, C (GHz): 2.80128, 1.42557, 1.21483
Dipole moment mu (Debye): 3.6979
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1082.1372
Zero-point vibrational energy (Hartree): 0.148896
Internal energy at 0 K (Hartree): -439.085376
Internal energy at 298.15 K (Hartree): -439.077472
Enthalpy at 298.15 K (Hartree): -439.076528
Free energy at 298.15 K (Hartree): -439.118387
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1750.290773412
Atomization energy at 298.15 K (kcal/mol): -1761.328656722
Atomization enthalpy at 298.15 K (kcal/mol): -1771.404568735
Atomization free energy at 298.15 K (kcal/mol): -1627.871925129