Molecule SMILES: CC1OC2CC2(C)C1O
Rotational constants A, B, C (GHz): 2.55509, 1.49149, 1.21495
Dipole moment mu (Debye): 1.3683
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1134.4997
Zero-point vibrational energy (Hartree): 0.181274
Internal energy at 0 K (Hartree): -424.218744
Internal energy at 298.15 K (Hartree): -424.209424
Enthalpy at 298.15 K (Hartree): -424.20848
Free energy at 298.15 K (Hartree): -424.252475
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1982.2419451541
Atomization energy at 298.15 K (kcal/mol): -1995.057561461
Atomization enthalpy at 298.15 K (kcal/mol): -2006.912461489
Atomization free energy at 298.15 K (kcal/mol): -1840.5265676121