Molecule SMILES: COCC1CC1CC=O
Rotational constants A, B, C (GHz): 4.40219, 0.60729, 0.56712
Dipole moment mu (Debye): 2.4317
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1955.5933
Zero-point vibrational energy (Hartree): 0.179793
Internal energy at 0 K (Hartree): -424.206359
Internal energy at 298.15 K (Hartree): -424.195937
Enthalpy at 298.15 K (Hartree): -424.194993
Free energy at 298.15 K (Hartree): -424.243586
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1974.4702461891
Atomization energy at 298.15 K (kcal/mol): -1986.5943475781
Atomization enthalpy at 298.15 K (kcal/mol): -1998.449247606
Atomization free energy at 298.15 K (kcal/mol): -1834.948640111