Molecule SMILES: C1C2C3N=COCC1C23
Rotational constants A, B, C (GHz): 2.6931, 2.02082, 1.4922
Dipole moment mu (Debye): 2.3955
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 916.8319
Zero-point vibrational energy (Hartree): 0.151142
Internal energy at 0 K (Hartree): -401.920332
Internal energy at 298.15 K (Hartree): -401.913592
Enthalpy at 298.15 K (Hartree): -401.912648
Free energy at 298.15 K (Hartree): -401.951279
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1783.400030779
Atomization energy at 298.15 K (kcal/mol): -1795.168962074
Atomization enthalpy at 298.15 K (kcal/mol): -1805.244874087
Atomization free energy at 298.15 K (kcal/mol): -1659.942027592