Molecule SMILES: CC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.81572, 2.46365, 1.86823
Dipole moment mu (Debye): 1.5903
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 761.5508
Zero-point vibrational energy (Hartree): 0.143938
Internal energy at 0 K (Hartree): -326.690923
Internal energy at 298.15 K (Hartree): -326.684585
Enthalpy at 298.15 K (Hartree): -326.683641
Free energy at 298.15 K (Hartree): -326.720835
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1679.967722309
Atomization energy at 298.15 K (kcal/mol): -1691.1003594781
Atomization enthalpy at 298.15 K (kcal/mol): -1700.583902995
Atomization free energy at 298.15 K (kcal/mol): -1565.2433893841