Molecule SMILES: CC1C2CCCOC12C
Rotational constants A, B, C (GHz): 2.12462, 1.63443, 1.31706
Dipole moment mu (Debye): 1.1863
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1143.5925
Zero-point vibrational energy (Hartree): 0.206497
Internal energy at 0 K (Hartree): -388.29113
Internal energy at 298.15 K (Hartree): -388.281949
Enthalpy at 298.15 K (Hartree): -388.281004
Free energy at 298.15 K (Hartree): -388.324532
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -2163.9980444771
Atomization energy at 298.15 K (kcal/mol): -2178.6786175321
Atomization enthalpy at 298.15 K (kcal/mol): -2191.718882061
Atomization free energy at 298.15 K (kcal/mol): -2008.961278374