Molecule SMILES: CC(=NO)COCC=O
Rotational constants A, B, C (GHz): 2.04152, 1.17264, 0.90081
Dipole moment mu (Debye): 2.0967
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1337.974
Zero-point vibrational energy (Hartree): 0.143209
Internal energy at 0 K (Hartree): -476.173775
Internal energy at 298.15 K (Hartree): -476.163412
Enthalpy at 298.15 K (Hartree): -476.162468
Free energy at 298.15 K (Hartree): -476.210748
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1669.0860887401
Atomization energy at 298.15 K (kcal/mol): -1678.5802999101
Atomization enthalpy at 298.15 K (kcal/mol): -1688.656211923
Atomization free energy at 298.15 K (kcal/mol): -1548.8974074431