Molecule SMILES: OC12CC1N1CC21C#N
Rotational constants A, B, C (GHz): 2.74709, 1.73133, 1.22817
Dipole moment mu (Debye): 3.7059
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 983.2829
Zero-point vibrational energy (Hartree): 0.111995
Internal energy at 0 K (Hartree): -416.721109
Internal energy at 298.15 K (Hartree): -416.713581
Enthalpy at 298.15 K (Hartree): -416.712637
Free energy at 298.15 K (Hartree): -416.752883
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1510.1242538421
Atomization energy at 298.15 K (kcal/mol): -1518.732422304
Atomization enthalpy at 298.15 K (kcal/mol): -1527.029346302
Atomization free energy at 298.15 K (kcal/mol): -1406.933536337