Molecule SMILES: CC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.44795, 2.13296, 1.79801
Dipole moment mu (Debye): 1.8659
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 818.6142
Zero-point vibrational energy (Hartree): 0.154908
Internal energy at 0 K (Hartree): -347.78691
Internal energy at 298.15 K (Hartree): -347.780098
Enthalpy at 298.15 K (Hartree): -347.779154
Free energy at 298.15 K (Hartree): -347.817367
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1752.128747273
Atomization energy at 298.15 K (kcal/mol): -1763.8524979201
Atomization enthalpy at 298.15 K (kcal/mol): -1773.929037442
Atomization free energy at 298.15 K (kcal/mol): -1631.113009114