Molecule SMILES: CC12CCC=CC1(C)N2
Rotational constants A, B, C (GHz): 2.34818, 1.75961, 1.20389
Dipole moment mu (Debye): 1.4817
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1126.6731
Zero-point vibrational energy (Hartree): 0.195016
Internal energy at 0 K (Hartree): -367.216332
Internal energy at 298.15 K (Hartree): -367.207527
Enthalpy at 298.15 K (Hartree): -367.206582
Free energy at 298.15 K (Hartree): -367.248932
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -2105.1333077141
Atomization energy at 298.15 K (kcal/mol): -2119.1612714091
Atomization enthalpy at 298.15 K (kcal/mol): -2131.608539933
Atomization free energy at 298.15 K (kcal/mol): -1956.2266770321