Molecule SMILES: CC1CC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.59223, 1.63554, 1.44544
Dipole moment mu (Debye): 1.6652
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 975.9309
Zero-point vibrational energy (Hartree): 0.173931
Internal energy at 0 K (Hartree): -365.963326
Internal energy at 298.15 K (Hartree): -365.956498
Enthalpy at 298.15 K (Hartree): -365.955553
Free energy at 298.15 K (Hartree): -365.99433
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1946.7123855741
Atomization energy at 298.15 K (kcal/mol): -1960.2038290741
Atomization enthalpy at 298.15 K (kcal/mol): -1971.465105588
Atomization free energy at 298.15 K (kcal/mol): -1810.1752123001