Molecule SMILES: N=C1CCC(O1)C=O
Rotational constants A, B, C (GHz): 3.43855, 1.81216, 1.50604
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 864.5879
Zero-point vibrational energy (Hartree): 0.119154
Internal energy at 0 K (Hartree): -399.827614
Internal energy at 298.15 K (Hartree): -399.820373
Enthalpy at 298.15 K (Hartree): -399.819429
Free energy at 298.15 K (Hartree): -399.859791
Heat capacity at 298.15 K (cal/mol K): 26.095
Atomization energy at 0 K (kcal/mol): -1492.733469416
Atomization energy at 298.15 K (kcal/mol): -1501.5211054521
Atomization enthalpy at 298.15 K (kcal/mol): -1509.818656959
Atomization free energy at 298.15 K (kcal/mol): -1392.289358804