Molecule SMILES: CC1(C)CC11CC2CN12
Rotational constants A, B, C (GHz): 2.82097, 1.40529, 1.24934
Dipole moment mu (Debye): 1.464
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1140.0145
Zero-point vibrational energy (Hartree): 0.193411
Internal energy at 0 K (Hartree): -367.15973
Internal energy at 298.15 K (Hartree): -367.1508
Enthalpy at 298.15 K (Hartree): -367.149856
Free energy at 298.15 K (Hartree): -367.192648
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -2069.6150432961
Atomization energy at 298.15 K (kcal/mol): -2083.5645683661
Atomization enthalpy at 298.15 K (kcal/mol): -2096.012464399
Atomization free energy at 298.15 K (kcal/mol): -1920.9079604761