Molecule SMILES: CC1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.70099, 1.70016, 1.50174
Dipole moment mu (Debye): 1.1704
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 892.0951
Zero-point vibrational energy (Hartree): 0.153985
Internal energy at 0 K (Hartree): -347.751079
Internal energy at 298.15 K (Hartree): -347.743971
Enthalpy at 298.15 K (Hartree): -347.743027
Free energy at 298.15 K (Hartree): -347.781747
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1729.6444722941
Atomization energy at 298.15 K (kcal/mol): -1741.1824802771
Atomization enthalpy at 298.15 K (kcal/mol): -1751.259019799
Atomization free energy at 298.15 K (kcal/mol): -1608.7611385341