Molecule SMILES: CC1(O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.73631, 2.38042, 1.70113
Dipole moment mu (Debye): 4.0815
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 802.9966
Zero-point vibrational energy (Hartree): 0.118169
Internal energy at 0 K (Hartree): -399.838232
Internal energy at 298.15 K (Hartree): -399.830426
Enthalpy at 298.15 K (Hartree): -399.829482
Free energy at 298.15 K (Hartree): -399.869998
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1499.3963599781
Atomization energy at 298.15 K (kcal/mol): -1507.829453429
Atomization enthalpy at 298.15 K (kcal/mol): -1516.127004936
Atomization free energy at 298.15 K (kcal/mol): -1398.694343167