Molecule SMILES: OCCC1CCC1=NO
Rotational constants A, B, C (GHz): 2.35397, 0.97499, 0.72525
Dipole moment mu (Debye): 1.6533
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1552.3511
Zero-point vibrational energy (Hartree): 0.169272
Internal energy at 0 K (Hartree): -440.227683
Internal energy at 298.15 K (Hartree): -440.217731
Enthalpy at 298.15 K (Hartree): -440.216787
Free energy at 298.15 K (Hartree): -440.263414
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1839.2470767611
Atomization energy at 298.15 K (kcal/mol): -1850.7769271271
Atomization enthalpy at 298.15 K (kcal/mol): -1862.03883115
Atomization free energy at 298.15 K (kcal/mol): -1705.1640911861