Molecule SMILES: CCC12CC3(C)C1CN23
Rotational constants A, B, C (GHz): 3.32327, 1.30311, 1.14484
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1196.8568
Zero-point vibrational energy (Hartree): 0.193486
Internal energy at 0 K (Hartree): -367.134144
Internal energy at 298.15 K (Hartree): -367.125284
Enthalpy at 298.15 K (Hartree): -367.12434
Free energy at 298.15 K (Hartree): -367.16734
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -2053.5595980221
Atomization energy at 298.15 K (kcal/mol): -2067.5530487221
Atomization enthalpy at 298.15 K (kcal/mol): -2080.000944755
Atomization free energy at 298.15 K (kcal/mol): -1905.0269627041