Molecule SMILES: CC1C2C3OC2C13C#N
Rotational constants A, B, C (GHz): 2.21576, 1.91284, 1.21073
Dipole moment mu (Debye): 4.5735
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1022.7104
Zero-point vibrational energy (Hartree): 0.123796
Internal energy at 0 K (Hartree): -400.668554
Internal energy at 298.15 K (Hartree): -400.661045
Enthalpy at 298.15 K (Hartree): -400.660101
Free energy at 298.15 K (Hartree): -400.700524
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1625.749689691
Atomization energy at 298.15 K (kcal/mol): -1635.258961077
Atomization enthalpy at 298.15 K (kcal/mol): -1644.14888108
Atomization free energy at 298.15 K (kcal/mol): -1516.304589983