Molecule SMILES: CC1CCOCC1C=O
Rotational constants A, B, C (GHz): 2.22953, 1.47791, 1.07555
Dipole moment mu (Debye): 2.7971
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1194.1845
Zero-point vibrational energy (Hartree): 0.182705
Internal energy at 0 K (Hartree): -424.246712
Internal energy at 298.15 K (Hartree): -424.237712
Enthalpy at 298.15 K (Hartree): -424.236768
Free energy at 298.15 K (Hartree): -424.280663
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1999.7921168661
Atomization energy at 298.15 K (kcal/mol): -2012.808536053
Atomization enthalpy at 298.15 K (kcal/mol): -2024.663436081
Atomization free energy at 298.15 K (kcal/mol): -1858.214791304