Molecule SMILES: C1CN1C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.41461, 1.33688, 1.18336
Dipole moment mu (Debye): 0.9775
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1124.6033
Zero-point vibrational energy (Hartree): 0.172169
Internal energy at 0 K (Hartree): -365.97282
Internal energy at 298.15 K (Hartree): -365.965118
Enthalpy at 298.15 K (Hartree): -365.964174
Free energy at 298.15 K (Hartree): -366.004919
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1952.66995602
Atomization energy at 298.15 K (kcal/mol): -1965.6129566541
Atomization enthalpy at 298.15 K (kcal/mol): -1976.874860677
Atomization free energy at 298.15 K (kcal/mol): -1816.819905101