Molecule SMILES: CC1C=C(C)CN1C=O
Rotational constants A, B, C (GHz): 2.32687, 1.33483, 0.90356
Dipole moment mu (Debye): 4.1372
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1321.4486
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -403.198505
Internal energy at 298.15 K (Hartree): -403.189175
Enthalpy at 298.15 K (Hartree): -403.188231
Free energy at 298.15 K (Hartree): -403.232791
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -1957.6134719221
Atomization energy at 298.15 K (kcal/mol): -1969.5342603951
Atomization enthalpy at 298.15 K (kcal/mol): -1980.796164418
Atomization free energy at 298.15 K (kcal/mol): -1822.8797595141