Molecule SMILES: CC1(CC2CC2N1)C#N
Rotational constants A, B, C (GHz): 3.29741, 1.24865, 1.19273
Dipole moment mu (Debye): 4.6902
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1120.6812
Zero-point vibrational energy (Hartree): 0.160602
Internal energy at 0 K (Hartree): -382.071794
Internal energy at 298.15 K (Hartree): -382.063452
Enthalpy at 298.15 K (Hartree): -382.062508
Free energy at 298.15 K (Hartree): -382.104587
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1866.1728604421
Atomization energy at 298.15 K (kcal/mol): -1877.8250750631
Atomization enthalpy at 298.15 K (kcal/mol): -1888.493983081
Atomization free energy at 298.15 K (kcal/mol): -1737.1356747361