Molecule SMILES: OC1(C=O)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.69766, 1.42254, 1.28535
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1000.9199
Zero-point vibrational energy (Hartree): 0.136092
Internal energy at 0 K (Hartree): -421.786242
Internal energy at 298.15 K (Hartree): -421.779029
Enthalpy at 298.15 K (Hartree): -421.778085
Free energy at 298.15 K (Hartree): -421.817695
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1711.5282874641
Atomization energy at 298.15 K (kcal/mol): -1722.111854258
Atomization enthalpy at 298.15 K (kcal/mol): -1731.594770266
Atomization free energy at 298.15 K (kcal/mol): -1595.125367964