Molecule SMILES: C1CN(CC=C1)C=O
Rotational constants A, B, C (GHz): 4.10667, 1.6078, 1.26748
Dipole moment mu (Debye): 3.8253
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 959.6404
Zero-point vibrational energy (Hartree): 0.14447
Internal energy at 0 K (Hartree): -363.90276
Internal energy at 298.15 K (Hartree): -363.895568
Enthalpy at 298.15 K (Hartree): -363.894623
Free energy at 298.15 K (Hartree): -363.934522
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1676.221493579
Atomization energy at 298.15 K (kcal/mol): -1686.817610553
Atomization enthalpy at 298.15 K (kcal/mol): -1696.300526561
Atomization free energy at 298.15 K (kcal/mol): -1562.402028632