Molecule SMILES: CC12C3CC1OC23C#N
Rotational constants A, B, C (GHz): 2.72387, 1.58471, 1.29367
Dipole moment mu (Debye): 5.0417
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1013.5753
Zero-point vibrational energy (Hartree): 0.124148
Internal energy at 0 K (Hartree): -400.698048
Internal energy at 298.15 K (Hartree): -400.690437
Enthalpy at 298.15 K (Hartree): -400.689493
Free energy at 298.15 K (Hartree): -400.730075
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1644.257440137
Atomization energy at 298.15 K (kcal/mol): -1653.702705605
Atomization enthalpy at 298.15 K (kcal/mol): -1662.592625608
Atomization free energy at 298.15 K (kcal/mol): -1534.8481084421