Molecule SMILES: OC1CC2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.64348, 1.67226, 1.26094
Dipole moment mu (Debye): 5.0116
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1006.3349
Zero-point vibrational energy (Hartree): 0.138622
Internal energy at 0 K (Hartree): -417.991602
Internal energy at 298.15 K (Hartree): -417.984256
Enthalpy at 298.15 K (Hartree): -417.983311
Free energy at 298.15 K (Hartree): -418.023262
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1679.5184258651
Atomization energy at 298.15 K (kcal/mol): -1690.0179064531
Atomization enthalpy at 298.15 K (kcal/mol): -1699.500194952
Atomization free energy at 298.15 K (kcal/mol): -1562.885210562