Molecule SMILES: CCC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.41983, 1.47801, 1.25698
Dipole moment mu (Debye): 1.54
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1077.2242
Zero-point vibrational energy (Hartree): 0.172566
Internal energy at 0 K (Hartree): -365.979085
Internal energy at 298.15 K (Hartree): -365.971444
Enthalpy at 298.15 K (Hartree): -365.9705
Free energy at 298.15 K (Hartree): -366.011003
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1956.6012999051
Atomization energy at 298.15 K (kcal/mol): -1969.5825785881
Atomization enthalpy at 298.15 K (kcal/mol): -1980.844482611
Atomization free energy at 298.15 K (kcal/mol): -1820.6376698571