Molecule SMILES: CC12CC1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.38787, 1.52562, 1.34704
Dipole moment mu (Debye): 4.2961
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1065.8561
Zero-point vibrational energy (Hartree): 0.159209
Internal energy at 0 K (Hartree): -382.053734
Internal energy at 298.15 K (Hartree): -382.044814
Enthalpy at 298.15 K (Hartree): -382.04387
Free energy at 298.15 K (Hartree): -382.086687
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1854.8400479021
Atomization energy at 298.15 K (kcal/mol): -1866.1295623211
Atomization enthalpy at 298.15 K (kcal/mol): -1876.798470339
Atomization free energy at 298.15 K (kcal/mol): -1725.9032636361