Molecule SMILES: CC1C(O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.07006, 1.88464, 1.15471
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1078.7076
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -439.135192
Internal energy at 298.15 K (Hartree): -439.126527
Enthalpy at 298.15 K (Hartree): -439.125583
Free energy at 298.15 K (Hartree): -439.168399
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1781.5507617561
Atomization energy at 298.15 K (kcal/mol): -1792.111110717
Atomization enthalpy at 298.15 K (kcal/mol): -1802.18702273
Atomization free energy at 298.15 K (kcal/mol): -1659.2549052371