Molecule SMILES: N=C1OCCCO1
Rotational constants A, B, C (GHz): 4.99993, 2.68985, 1.85458
Dipole moment mu (Debye): 4.8303
Isotropic polarizability alpha (Bohr^3): 55.52
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 670.7463
Zero-point vibrational energy (Hartree): 0.115499
Internal energy at 0 K (Hartree): -361.726913
Internal energy at 298.15 K (Hartree): -361.720737
Enthalpy at 298.15 K (Hartree): -361.719793
Free energy at 298.15 K (Hartree): -361.757362
Heat capacity at 298.15 K (cal/mol K): 22.436
Atomization energy at 0 K (kcal/mol): -1333.390736555
Atomization energy at 298.15 K (kcal/mol): -1341.957489423
Atomization enthalpy at 298.15 K (kcal/mol): -1349.662672434
Atomization free energy at 298.15 K (kcal/mol): -1240.989408796