Molecule SMILES: CC1CCC1(C)OC=O
Rotational constants A, B, C (GHz): 2.86556, 1.03216, 0.96056
Dipole moment mu (Debye): 4.2651
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1348.4474
Zero-point vibrational energy (Hartree): 0.18028
Internal energy at 0 K (Hartree): -424.250771
Internal energy at 298.15 K (Hartree): -424.241033
Enthalpy at 298.15 K (Hartree): -424.240089
Free energy at 298.15 K (Hartree): -424.285192
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -2002.3391758971
Atomization energy at 298.15 K (kcal/mol): -2014.8924934421
Atomization enthalpy at 298.15 K (kcal/mol): -2026.7473934701
Atomization free energy at 298.15 K (kcal/mol): -1861.0567795651