Molecule SMILES: CCC12C3CC1=CCN23
Rotational constants A, B, C (GHz): 2.7063, 1.60144, 1.39269
Dipole moment mu (Debye): 0.7314
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1049.5072
Zero-point vibrational energy (Hartree): 0.170917
Internal energy at 0 K (Hartree): -365.894462
Internal energy at 298.15 K (Hartree): -365.886459
Enthalpy at 298.15 K (Hartree): -365.885515
Free energy at 298.15 K (Hartree): -365.926897
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1903.499605798
Atomization energy at 298.15 K (kcal/mol): -1916.2537262231
Atomization enthalpy at 298.15 K (kcal/mol): -1927.515630246
Atomization free energy at 298.15 K (kcal/mol): -1767.8603979031