Molecule SMILES: CC1C2CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.46141, 1.69065, 1.45926
Dipole moment mu (Debye): 1.7597
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 968.9774
Zero-point vibrational energy (Hartree): 0.174271
Internal energy at 0 K (Hartree): -365.969074
Internal energy at 298.15 K (Hartree): -365.962367
Enthalpy at 298.15 K (Hartree): -365.961423
Free energy at 298.15 K (Hartree): -365.999751
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1950.319307306
Atomization energy at 298.15 K (kcal/mol): -1963.8866793951
Atomization enthalpy at 298.15 K (kcal/mol): -1975.148583418
Atomization free energy at 298.15 K (kcal/mol): -1813.5769385891