Molecule SMILES: CC1C2C3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 2.97532, 1.73799, 1.44199
Dipole moment mu (Debye): 1.8631
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 997.1233
Zero-point vibrational energy (Hartree): 0.171772
Internal energy at 0 K (Hartree): -365.942398
Internal energy at 298.15 K (Hartree): -365.934832
Enthalpy at 298.15 K (Hartree): -365.933888
Free energy at 298.15 K (Hartree): -365.97389
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1933.5798772221
Atomization energy at 298.15 K (kcal/mol): -1946.6082190801
Atomization enthalpy at 298.15 K (kcal/mol): -1957.870123103
Atomization free energy at 298.15 K (kcal/mol): -1797.3489283401