Molecule SMILES: CCCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.67894, 0.98477, 0.90068
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1416.9691
Zero-point vibrational energy (Hartree): 0.193837
Internal energy at 0 K (Hartree): -367.132734
Internal energy at 298.15 K (Hartree): -367.123855
Enthalpy at 298.15 K (Hartree): -367.122911
Free energy at 298.15 K (Hartree): -367.166647
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -2052.6748103321
Atomization energy at 298.15 K (kcal/mol): -2066.6563383611
Atomization enthalpy at 298.15 K (kcal/mol): -2079.104234394
Atomization free energy at 298.15 K (kcal/mol): -1904.5920989671