Molecule SMILES: CC1CCOC(O1)C=O
Rotational constants A, B, C (GHz): 2.22277, 1.56836, 1.15744
Dipole moment mu (Debye): 1.95
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1130.4003
Zero-point vibrational energy (Hartree): 0.158438
Internal energy at 0 K (Hartree): -460.173545
Internal energy at 298.15 K (Hartree): -460.164849
Enthalpy at 298.15 K (Hartree): -460.163904
Free energy at 298.15 K (Hartree): -460.207064
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1817.5459330141
Atomization energy at 298.15 K (kcal/mol): -1828.97538194
Atomization enthalpy at 298.15 K (kcal/mol): -1839.6436624491
Atomization free energy at 298.15 K (kcal/mol): -1688.812461664