Molecule SMILES: C1CC1CCOC=O
Rotational constants A, B, C (GHz): 7.0208, 0.73874, 0.72792
Dipole moment mu (Debye): 4.2572
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1545.281
Zero-point vibrational energy (Hartree): 0.152874
Internal energy at 0 K (Hartree): -384.949203
Internal energy at 298.15 K (Hartree): -384.940535
Enthalpy at 298.15 K (Hartree): -384.939591
Free energy at 298.15 K (Hartree): -384.983993
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1717.2932126471
Atomization energy at 298.15 K (kcal/mol): -1727.851679081
Atomization enthalpy at 298.15 K (kcal/mol): -1737.928218603
Atomization free energy at 298.15 K (kcal/mol): -1598.740447313