Molecule SMILES: CC1N=COCC1O
Rotational constants A, B, C (GHz): 3.10919, 2.10833, 1.56423
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 855.671
Zero-point vibrational energy (Hartree): 0.142955
Internal energy at 0 K (Hartree): -401.010975
Internal energy at 298.15 K (Hartree): -401.003156
Enthalpy at 298.15 K (Hartree): -401.002211
Free energy at 298.15 K (Hartree): -401.043242
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1607.451527251
Atomization energy at 298.15 K (kcal/mol): -1617.653568573
Atomization enthalpy at 298.15 K (kcal/mol): -1627.136484581
Atomization free energy at 298.15 K (kcal/mol): -1493.692930677