Molecule SMILES: CCC12CC3=CCN1C23
Rotational constants A, B, C (GHz): 3.24996, 1.39882, 1.26572
Dipole moment mu (Debye): 0.9364
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1094.7708
Zero-point vibrational energy (Hartree): 0.170735
Internal energy at 0 K (Hartree): -365.893292
Internal energy at 298.15 K (Hartree): -365.88527
Enthalpy at 298.15 K (Hartree): -365.884326
Free energy at 298.15 K (Hartree): -365.925829
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1902.765420268
Atomization energy at 298.15 K (kcal/mol): -1915.5076180221
Atomization enthalpy at 298.15 K (kcal/mol): -1926.769522045
Atomization free energy at 298.15 K (kcal/mol): -1767.1902182911