Molecule SMILES: CCC(CO)C1CC1C
Rotational constants A, B, C (GHz): 1.75078, 1.16652, 0.86133
Dipole moment mu (Debye): 1.3447
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1526.7394
Zero-point vibrational energy (Hartree): 0.227318
Internal energy at 0 K (Hartree): -389.474326
Internal energy at 298.15 K (Hartree): -389.463111
Enthalpy at 298.15 K (Hartree): -389.462167
Free energy at 298.15 K (Hartree): -389.511633
Heat capacity at 298.15 K (cal/mol K): 40.907
Atomization energy at 0 K (kcal/mol): -2278.6125633271
Atomization energy at 298.15 K (kcal/mol): -2293.7938885641
Atomization enthalpy at 298.15 K (kcal/mol): -2308.020772612
Atomization free energy at 298.15 K (kcal/mol): -2112.6552580971