Molecule SMILES: CC1C2CC2C1N1CC1
Rotational constants A, B, C (GHz): 2.74513, 1.39065, 1.09144
Dipole moment mu (Debye): 1.0943
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1202.3226
Zero-point vibrational energy (Hartree): 0.194582
Internal energy at 0 K (Hartree): -367.150812
Internal energy at 298.15 K (Hartree): -367.142132
Enthalpy at 298.15 K (Hartree): -367.141187
Free energy at 298.15 K (Hartree): -367.184218
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -2064.018918034
Atomization energy at 298.15 K (kcal/mol): -2078.1253203541
Atomization enthalpy at 298.15 K (kcal/mol): -2090.572588878
Atomization free energy at 298.15 K (kcal/mol): -1915.6180596061