Molecule SMILES: CC1C2OCC1(C)C2C
Rotational constants A, B, C (GHz): 2.06147, 1.606, 1.45397
Dipole moment mu (Debye): 1.7539
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1119.0695
Zero-point vibrational energy (Hartree): 0.205731
Internal energy at 0 K (Hartree): -388.281333
Internal energy at 298.15 K (Hartree): -388.272147
Enthalpy at 298.15 K (Hartree): -388.271203
Free energy at 298.15 K (Hartree): -388.314372
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2157.8503388041
Atomization energy at 298.15 K (kcal/mol): -2172.527774314
Atomization enthalpy at 298.15 K (kcal/mol): -2185.568666352
Atomization free energy at 298.15 K (kcal/mol): -2002.585786934