Molecule SMILES: CC1CC(=N)OCC1O
Rotational constants A, B, C (GHz): 2.49625, 1.43541, 1.07181
Dipole moment mu (Debye): 1.9109
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1176.6033
Zero-point vibrational energy (Hartree): 0.171813
Internal energy at 0 K (Hartree): -440.307037
Internal energy at 298.15 K (Hartree): -440.298195
Enthalpy at 298.15 K (Hartree): -440.297251
Free energy at 298.15 K (Hartree): -440.340355
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -1889.042425947
Atomization energy at 298.15 K (kcal/mol): -1901.2688113031
Atomization enthalpy at 298.15 K (kcal/mol): -1912.5307153261
Atomization free energy at 298.15 K (kcal/mol): -1753.445261155