Molecule SMILES: OCCC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.14344, 0.89878, 0.78566
Dipole moment mu (Debye): 0.2561
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1459.1557
Zero-point vibrational energy (Hartree): 0.146189
Internal energy at 0 K (Hartree): -476.20732
Internal energy at 298.15 K (Hartree): -476.197648
Enthalpy at 298.15 K (Hartree): -476.196704
Free energy at 298.15 K (Hartree): -476.242771
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1690.1358781451
Atomization energy at 298.15 K (kcal/mol): -1700.0636980341
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1396100471
Atomization free energy at 298.15 K (kcal/mol): -1568.99212815