Molecule SMILES: N=C1OCCC1C1CO1
Rotational constants A, B, C (GHz): 2.79979, 1.33262, 1.0002
Dipole moment mu (Debye): 2.0319
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1183.5177
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -439.080619
Internal energy at 298.15 K (Hartree): -439.072453
Enthalpy at 298.15 K (Hartree): -439.071509
Free energy at 298.15 K (Hartree): -439.114439
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1747.3057130991
Atomization energy at 298.15 K (kcal/mol): -1758.1791890511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.255101064
Atomization free energy at 298.15 K (kcal/mol): -1625.3945195971