Molecule SMILES: CCC1CC1OC=O
Rotational constants A, B, C (GHz): 4.51286, 1.01843, 0.91886
Dipole moment mu (Debye): 3.8699
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1288.4018
Zero-point vibrational energy (Hartree): 0.152019
Internal energy at 0 K (Hartree): -384.950118
Internal energy at 298.15 K (Hartree): -384.941266
Enthalpy at 298.15 K (Hartree): -384.940322
Free energy at 298.15 K (Hartree): -384.98455
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1717.867383382
Atomization energy at 298.15 K (kcal/mol): -1728.31038816
Atomization enthalpy at 298.15 K (kcal/mol): -1738.386927682
Atomization free energy at 298.15 K (kcal/mol): -1599.0899698261