Molecule SMILES: CC1(CO)C2C=CCN12
Rotational constants A, B, C (GHz): 3.40061, 1.22125, 1.18839
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1139.8484
Zero-point vibrational energy (Hartree): 0.171381
Internal energy at 0 K (Hartree): -403.126178
Internal energy at 298.15 K (Hartree): -403.117689
Enthalpy at 298.15 K (Hartree): -403.116744
Free energy at 298.15 K (Hartree): -403.15901
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1912.227628479
Atomization energy at 298.15 K (kcal/mol): -1924.676152021
Atomization enthalpy at 298.15 K (kcal/mol): -1935.937428535
Atomization free energy at 298.15 K (kcal/mol): -1776.5815179851