Molecule SMILES: CC12CC3=CCN1C23C
Rotational constants A, B, C (GHz): 2.34413, 1.79962, 1.5821
Dipole moment mu (Debye): 0.7779
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1002.4179
Zero-point vibrational energy (Hartree): 0.169754
Internal energy at 0 K (Hartree): -365.902078
Internal energy at 298.15 K (Hartree): -365.893681
Enthalpy at 298.15 K (Hartree): -365.892736
Free energy at 298.15 K (Hartree): -365.934305
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1908.2787143421
Atomization energy at 298.15 K (kcal/mol): -1920.7855962211
Atomization enthalpy at 298.15 K (kcal/mol): -1932.046872735
Atomization free energy at 298.15 K (kcal/mol): -1772.5089845751