Molecule SMILES: CCC1COC1CC=O
Rotational constants A, B, C (GHz): 3.32482, 0.82439, 0.70191
Dipole moment mu (Debye): 3.8183
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1630.8796
Zero-point vibrational energy (Hartree): 0.18039
Internal energy at 0 K (Hartree): -424.219262
Internal energy at 298.15 K (Hartree): -424.209126
Enthalpy at 298.15 K (Hartree): -424.208182
Free energy at 298.15 K (Hartree): -424.256549
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1982.5669948161
Atomization energy at 298.15 K (kcal/mol): -1994.8705637791
Atomization enthalpy at 298.15 K (kcal/mol): -2006.7254638071
Atomization free energy at 298.15 K (kcal/mol): -1843.083039278