Molecule SMILES: CC1C2C1C1(C)CN21
Rotational constants A, B, C (GHz): 4.69851, 1.55048, 1.39331
Dipole moment mu (Debye): 1.6224
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 975.9739
Zero-point vibrational energy (Hartree): 0.164815
Internal energy at 0 K (Hartree): -327.846935
Internal energy at 298.15 K (Hartree): -327.839217
Enthalpy at 298.15 K (Hartree): -327.838273
Free energy at 298.15 K (Hartree): -327.878271
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1777.524036503
Atomization energy at 298.15 K (kcal/mol): -1789.5678167401
Atomization enthalpy at 298.15 K (kcal/mol): -1800.237352267
Atomization free energy at 298.15 K (kcal/mol): -1650.322314622