Molecule SMILES: CCC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.32412, 1.61592, 1.37738
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 963.3467
Zero-point vibrational energy (Hartree): 0.166914
Internal energy at 0 K (Hartree): -327.919014
Internal energy at 298.15 K (Hartree): -327.911503
Enthalpy at 298.15 K (Hartree): -327.910559
Free energy at 298.15 K (Hartree): -327.950642
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1822.7542577141
Atomization energy at 298.15 K (kcal/mol): -1834.9279323141
Atomization enthalpy at 298.15 K (kcal/mol): -1845.597467841
Atomization free energy at 298.15 K (kcal/mol): -1695.7357684611