Molecule SMILES: OCC1(O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.5527, 1.47828, 1.19822
Dipole moment mu (Debye): 4.2212
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1054.4269
Zero-point vibrational energy (Hartree): 0.123793
Internal energy at 0 K (Hartree): -475.050319
Internal energy at 298.15 K (Hartree): -475.041655
Enthalpy at 298.15 K (Hartree): -475.040711
Free energy at 298.15 K (Hartree): -475.083525
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1591.9589575501
Atomization energy at 298.15 K (kcal/mol): -1600.742201023
Atomization enthalpy at 298.15 K (kcal/mol): -1609.632121026
Atomization free energy at 298.15 K (kcal/mol): -1482.7774116221