Molecule SMILES: OCCC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.80451, 0.69711, 0.63342
Dipole moment mu (Debye): 1.234
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1758.5814
Zero-point vibrational energy (Hartree): 0.170073
Internal energy at 0 K (Hartree): -440.222591
Internal energy at 298.15 K (Hartree): -440.212975
Enthalpy at 298.15 K (Hartree): -440.212031
Free energy at 298.15 K (Hartree): -440.258412
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1836.0518009331
Atomization energy at 298.15 K (kcal/mol): -1847.792494323
Atomization enthalpy at 298.15 K (kcal/mol): -1859.054398346
Atomization free energy at 298.15 K (kcal/mol): -1702.0252911681