Molecule SMILES: N=C1OCCC1C1CC1
Rotational constants A, B, C (GHz): 2.7202, 1.33796, 1.00899
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1222.0842
Zero-point vibrational energy (Hartree): 0.172822
Internal energy at 0 K (Hartree): -403.158273
Internal energy at 298.15 K (Hartree): -403.149912
Enthalpy at 298.15 K (Hartree): -403.148967
Free energy at 298.15 K (Hartree): -403.192016
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1932.367529834
Atomization energy at 298.15 K (kcal/mol): -1944.896374528
Atomization enthalpy at 298.15 K (kcal/mol): -1956.157651042
Atomization free energy at 298.15 K (kcal/mol): -1797.293080039