Molecule SMILES: OC12CCC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.28263, 1.54062, 1.48283
Dipole moment mu (Debye): 2.5228
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1004.3761
Zero-point vibrational energy (Hartree): 0.134011
Internal energy at 0 K (Hartree): -458.935533
Internal energy at 298.15 K (Hartree): -458.927143
Enthalpy at 298.15 K (Hartree): -458.926198
Free energy at 298.15 K (Hartree): -458.968743
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1668.5338808201
Atomization energy at 298.15 K (kcal/mol): -1678.378242012
Atomization enthalpy at 298.15 K (kcal/mol): -1687.860530511
Atomization free energy at 298.15 K (kcal/mol): -1552.9774709611