Molecule SMILES: CC1(CC1)c2conn2
Rotational constants A, B, C (GHz): 3.59759, 1.27287, 1.02214
Dipole moment mu (Debye): 3.7118
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1154.2111
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -417.979312
Internal energy at 298.15 K (Hartree): -417.971386
Enthalpy at 298.15 K (Hartree): -417.970442
Free energy at 298.15 K (Hartree): -418.012056
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1671.8063402551
Atomization energy at 298.15 K (kcal/mol): -1681.9418656231
Atomization enthalpy at 298.15 K (kcal/mol): -1691.424781631
Atomization free energy at 298.15 K (kcal/mol): -1555.853344708