Molecule SMILES: OCCCC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.92528, 0.61674, 0.58025
Dipole moment mu (Debye): 1.3089
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1894.066
Zero-point vibrational energy (Hartree): 0.170267
Internal energy at 0 K (Hartree): -440.284369
Internal energy at 298.15 K (Hartree): -440.274757
Enthalpy at 298.15 K (Hartree): -440.273812
Free energy at 298.15 K (Hartree): -440.320089
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1874.8180519351
Atomization energy at 298.15 K (kcal/mol): -1886.5612553611
Atomization enthalpy at 298.15 K (kcal/mol): -1897.822531875
Atomization free energy at 298.15 K (kcal/mol): -1740.728163761