Molecule SMILES: CC12CC1CC1CN1C2
Rotational constants A, B, C (GHz): 2.91884, 1.50975, 1.23308
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1111.0742
Zero-point vibrational energy (Hartree): 0.196438
Internal energy at 0 K (Hartree): -367.182761
Internal energy at 298.15 K (Hartree): -367.174832
Enthalpy at 298.15 K (Hartree): -367.173888
Free energy at 298.15 K (Hartree): -367.214563
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -2084.0672030751
Atomization energy at 298.15 K (kcal/mol): -2098.6448646541
Atomization enthalpy at 298.15 K (kcal/mol): -2111.092760687
Atomization free energy at 298.15 K (kcal/mol): -1934.6598202111