Molecule SMILES: CC12OC1CC=C2C#N
Rotational constants A, B, C (GHz): 2.74117, 1.54677, 1.11229
Dipole moment mu (Debye): 4.5057
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1076.8948
Zero-point vibrational energy (Hartree): 0.124062
Internal energy at 0 K (Hartree): -400.764116
Internal energy at 298.15 K (Hartree): -400.756196
Enthalpy at 298.15 K (Hartree): -400.755252
Free energy at 298.15 K (Hartree): -400.796468
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1685.7157047491
Atomization energy at 298.15 K (kcal/mol): -1694.967069936
Atomization enthalpy at 298.15 K (kcal/mol): -1703.856989939
Atomization free energy at 298.15 K (kcal/mol): -1576.510313479