Molecule SMILES: CC1CC(C1)OCC=O
Rotational constants A, B, C (GHz): 6.26331, 0.61169, 0.58923
Dipole moment mu (Debye): 2.9851
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1898.4963
Zero-point vibrational energy (Hartree): 0.179531
Internal energy at 0 K (Hartree): -424.216497
Internal energy at 298.15 K (Hartree): -424.206422
Enthalpy at 298.15 K (Hartree): -424.205478
Free energy at 298.15 K (Hartree): -424.253184
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1980.8319324311
Atomization energy at 298.15 K (kcal/mol): -1993.173779443
Atomization enthalpy at 298.15 K (kcal/mol): -2005.0286794711
Atomization free energy at 298.15 K (kcal/mol): -1840.971471493