Molecule SMILES: CN1C2C3C=CC1(C)C23
Rotational constants A, B, C (GHz): 2.24478, 1.99204, 1.73091
Dipole moment mu (Debye): 0.3655
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 952.1648
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -365.972563
Internal energy at 298.15 K (Hartree): -365.964713
Enthalpy at 298.15 K (Hartree): -365.963769
Free energy at 298.15 K (Hartree): -366.004102
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1952.508686207
Atomization energy at 298.15 K (kcal/mol): -1965.3588155091
Atomization enthalpy at 298.15 K (kcal/mol): -1976.620719532
Atomization free energy at 298.15 K (kcal/mol): -1816.307230248