Molecule SMILES: CC1(CCOCC1)C=O
Rotational constants A, B, C (GHz): 2.67707, 1.19094, 1.17676
Dipole moment mu (Debye): 1.4343
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1192.4819
Zero-point vibrational energy (Hartree): 0.182507
Internal energy at 0 K (Hartree): -424.245761
Internal energy at 298.15 K (Hartree): -424.236761
Enthalpy at 298.15 K (Hartree): -424.235817
Free energy at 298.15 K (Hartree): -424.279647
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1999.1953558071
Atomization energy at 298.15 K (kcal/mol): -2012.211774994
Atomization enthalpy at 298.15 K (kcal/mol): -2024.066675022
Atomization free energy at 298.15 K (kcal/mol): -1857.57724216