Molecule SMILES: CC1=CN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.91594, 1.23197, 1.11384
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1133.9826
Zero-point vibrational energy (Hartree): 0.149271
Internal energy at 0 K (Hartree): -364.786129
Internal energy at 298.15 K (Hartree): -364.778724
Enthalpy at 298.15 K (Hartree): -364.777779
Free energy at 298.15 K (Hartree): -364.8179
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1835.862293215
Atomization energy at 298.15 K (kcal/mol): -1847.2145585341
Atomization enthalpy at 298.15 K (kcal/mol): -1857.289843038
Atomization free energy at 298.15 K (kcal/mol): -1713.177381116