Molecule SMILES: OCCC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.08796, 0.92302, 0.79618
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1475.3702
Zero-point vibrational energy (Hartree): 0.17159
Internal energy at 0 K (Hartree): -440.307621
Internal energy at 298.15 K (Hartree): -440.298405
Enthalpy at 298.15 K (Hartree): -440.297461
Free energy at 298.15 K (Hartree): -440.342506
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1889.4088912031
Atomization energy at 298.15 K (kcal/mol): -1901.400588193
Atomization enthalpy at 298.15 K (kcal/mol): -1912.662492216
Atomization free energy at 298.15 K (kcal/mol): -1754.7950330141