Molecule SMILES: CC1CC2NC1C2C#N
Rotational constants A, B, C (GHz): 3.25992, 1.24354, 1.10316
Dipole moment mu (Debye): 5.6157
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1159.5517
Zero-point vibrational energy (Hartree): 0.162082
Internal energy at 0 K (Hartree): -382.064416
Internal energy at 298.15 K (Hartree): -382.05663
Enthalpy at 298.15 K (Hartree): -382.055686
Free energy at 298.15 K (Hartree): -382.096565
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1861.54309904
Atomization energy at 298.15 K (kcal/mol): -1873.544208665
Atomization enthalpy at 298.15 K (kcal/mol): -1884.213116683
Atomization free energy at 298.15 K (kcal/mol): -1732.101797538