Molecule SMILES: CC1CC1(O)CCC=O
Rotational constants A, B, C (GHz): 4.47115, 0.67817, 0.65415
Dipole moment mu (Debye): 2.1074
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1759.9405
Zero-point vibrational energy (Hartree): 0.178994
Internal energy at 0 K (Hartree): -424.224729
Internal energy at 298.15 K (Hartree): -424.214219
Enthalpy at 298.15 K (Hartree): -424.213274
Free energy at 298.15 K (Hartree): -424.261135
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1985.9975865191
Atomization energy at 298.15 K (kcal/mol): -1998.0664671161
Atomization enthalpy at 298.15 K (kcal/mol): -2009.9207396351
Atomization free energy at 298.15 K (kcal/mol): -1845.9607955521