Molecule SMILES: N=C1OCCC2CCC12
Rotational constants A, B, C (GHz): 2.28254, 1.91053, 1.18545
Dipole moment mu (Debye): 3.1963
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1074.3012
Zero-point vibrational energy (Hartree): 0.174019
Internal energy at 0 K (Hartree): -403.15968
Internal energy at 298.15 K (Hartree): -403.152012
Enthalpy at 298.15 K (Hartree): -403.151068
Free energy at 298.15 K (Hartree): -403.192128
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1933.250434997
Atomization energy at 298.15 K (kcal/mol): -1946.214143428
Atomization enthalpy at 298.15 K (kcal/mol): -1957.476047451
Atomization free energy at 298.15 K (kcal/mol): -1797.363361047