Molecule SMILES: CC1(CO)OC2CC1C2
Rotational constants A, B, C (GHz): 2.92639, 1.44234, 1.28817
Dipole moment mu (Debye): 2.6877
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1082.9767
Zero-point vibrational energy (Hartree): 0.183633
Internal energy at 0 K (Hartree): -424.203697
Internal energy at 298.15 K (Hartree): -424.195521
Enthalpy at 298.15 K (Hartree): -424.194576
Free energy at 298.15 K (Hartree): -424.235998
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1972.799817231
Atomization energy at 298.15 K (kcal/mol): -1986.333303834
Atomization enthalpy at 298.15 K (kcal/mol): -1998.187576353
Atomization free energy at 298.15 K (kcal/mol): -1830.187101819