Molecule SMILES: CC1CC11C2OC2C1=O
Rotational constants A, B, C (GHz): 2.57386, 1.55901, 1.16397
Dipole moment mu (Debye): 2.989
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1082.5717
Zero-point vibrational energy (Hartree): 0.134276
Internal energy at 0 K (Hartree): -421.784522
Internal energy at 298.15 K (Hartree): -421.776335
Enthalpy at 298.15 K (Hartree): -421.775391
Free energy at 298.15 K (Hartree): -421.817385
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1710.4489719841
Atomization energy at 298.15 K (kcal/mol): -1720.4213450121
Atomization enthalpy at 298.15 K (kcal/mol): -1729.9042610201
Atomization free energy at 298.15 K (kcal/mol): -1594.9308401741