Molecule SMILES: N=C1CCC(CO1)C=O
Rotational constants A, B, C (GHz): 4.10994, 1.01146, 0.86261
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1304.3398
Zero-point vibrational energy (Hartree): 0.148283
Internal energy at 0 K (Hartree): -439.112879
Internal energy at 298.15 K (Hartree): -439.104493
Enthalpy at 298.15 K (Hartree): -439.103549
Free energy at 298.15 K (Hartree): -439.146571
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1767.5491534391
Atomization energy at 298.15 K (kcal/mol): -1778.284577411
Atomization enthalpy at 298.15 K (kcal/mol): -1788.360489424
Atomization free energy at 298.15 K (kcal/mol): -1645.557638785