Molecule SMILES: CC1C2CC(CC12)C#N
Rotational constants A, B, C (GHz): 3.5869, 1.03303, 1.03216
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1259.6999
Zero-point vibrational energy (Hartree): 0.172856
Internal energy at 0 K (Hartree): -366.033371
Internal energy at 298.15 K (Hartree): -366.024742
Enthalpy at 298.15 K (Hartree): -366.023797
Free energy at 298.15 K (Hartree): -366.067045
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1990.666253479
Atomization energy at 298.15 K (kcal/mol): -2003.0275532701
Atomization enthalpy at 298.15 K (kcal/mol): -2014.288829784
Atomization free energy at 298.15 K (kcal/mol): -1855.8045292351