Molecule SMILES: CN=C(OC=O)C1CO1
Rotational constants A, B, C (GHz): 2.86561, 1.03557, 0.79987
Dipole moment mu (Debye): 3.0812
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1379.6406
Zero-point vibrational energy (Hartree): 0.12126
Internal energy at 0 K (Hartree): -475.011222
Internal energy at 298.15 K (Hartree): -475.00173
Enthalpy at 298.15 K (Hartree): -475.000786
Free energy at 298.15 K (Hartree): -475.047143
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1567.425238177
Atomization energy at 298.15 K (kcal/mol): -1575.6889041981
Atomization enthalpy at 298.15 K (kcal/mol): -1584.578824201
Atomization free energy at 298.15 K (kcal/mol): -1459.947379184