Molecule SMILES: CC1C=C(CO)C2CN12
Rotational constants A, B, C (GHz): 3.03292, 1.18935, 0.94723
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1285.8958
Zero-point vibrational energy (Hartree): 0.170828
Internal energy at 0 K (Hartree): -403.123081
Internal energy at 298.15 K (Hartree): -403.114204
Enthalpy at 298.15 K (Hartree): -403.11326
Free energy at 298.15 K (Hartree): -403.156636
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1910.2842331061
Atomization energy at 298.15 K (kcal/mol): -1922.489283156
Atomization enthalpy at 298.15 K (kcal/mol): -1933.751187179
Atomization free energy at 298.15 K (kcal/mol): -1775.0918116191