Molecule SMILES: CC12CC(C1)C1CN1C2
Rotational constants A, B, C (GHz): 3.0321, 1.60837, 1.36761
Dipole moment mu (Debye): 1.3897
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1045.6374
Zero-point vibrational energy (Hartree): 0.196843
Internal energy at 0 K (Hartree): -367.183714
Internal energy at 298.15 K (Hartree): -367.176157
Enthalpy at 298.15 K (Hartree): -367.175213
Free energy at 298.15 K (Hartree): -367.214983
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -2084.6652191521
Atomization energy at 298.15 K (kcal/mol): -2099.4763140791
Atomization enthalpy at 298.15 K (kcal/mol): -2111.924210112
Atomization free energy at 298.15 K (kcal/mol): -1934.9233739911