Molecule SMILES: OC1(CC1)C(=N)OC=O
Rotational constants A, B, C (GHz): 3.60705, 1.02235, 0.87258
Dipole moment mu (Debye): 1.4981
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1300.3246
Zero-point vibrational energy (Hartree): 0.121706
Internal energy at 0 K (Hartree): -475.025977
Internal energy at 298.15 K (Hartree): -475.016964
Enthalpy at 298.15 K (Hartree): -475.016019
Free energy at 298.15 K (Hartree): -475.060603
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -1576.6841334721
Atomization energy at 298.15 K (kcal/mol): -1585.248376304
Atomization enthalpy at 298.15 K (kcal/mol): -1594.137668798
Atomization free energy at 298.15 K (kcal/mol): -1468.3936503241