Molecule SMILES: OC1CC1C(=N)OC=O
Rotational constants A, B, C (GHz): 4.14031, 0.85837, 0.80583
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1403.6875
Zero-point vibrational energy (Hartree): 0.122706
Internal energy at 0 K (Hartree): -475.029181
Internal energy at 298.15 K (Hartree): -475.020581
Enthalpy at 298.15 K (Hartree): -475.019637
Free energy at 298.15 K (Hartree): -475.063296
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1578.694672308
Atomization energy at 298.15 K (kcal/mol): -1587.518076357
Atomization enthalpy at 298.15 K (kcal/mol): -1596.40799636
Atomization free energy at 298.15 K (kcal/mol): -1470.083532061