Molecule SMILES: CC12CC(C)(C1)C21CN1
Rotational constants A, B, C (GHz): 2.12536, 1.80454, 1.27527
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1118.6958
Zero-point vibrational energy (Hartree): 0.193705
Internal energy at 0 K (Hartree): -367.147437
Internal energy at 298.15 K (Hartree): -367.138476
Enthalpy at 298.15 K (Hartree): -367.137532
Free energy at 298.15 K (Hartree): -367.180266
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -2061.9010751591
Atomization energy at 298.15 K (kcal/mol): -2075.8311474501
Atomization enthalpy at 298.15 K (kcal/mol): -2088.279043483
Atomization free energy at 298.15 K (kcal/mol): -1913.1381440381