Molecule SMILES: C1CC1N=COCC=O
Rotational constants A, B, C (GHz): 10.60657, 0.4818, 0.47729
Dipole moment mu (Debye): 2.5882
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 2237.3936
Zero-point vibrational energy (Hartree): 0.144121
Internal energy at 0 K (Hartree): -439.064851
Internal energy at 298.15 K (Hartree): -439.055043
Enthalpy at 298.15 K (Hartree): -439.054099
Free energy at 298.15 K (Hartree): -439.102074
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1737.411151187
Atomization energy at 298.15 K (kcal/mol): -1747.254257361
Atomization enthalpy at 298.15 K (kcal/mol): -1757.330169374
Atomization free energy at 298.15 K (kcal/mol): -1617.6353708121