Molecule SMILES: OC1C2C3C1C=CC23O
Rotational constants A, B, C (GHz): 3.11836, 1.6168, 1.25246
Dipole moment mu (Debye): 1.8738
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 993.9299
Zero-point vibrational energy (Hartree): 0.136089
Internal energy at 0 K (Hartree): -421.779156
Internal energy at 298.15 K (Hartree): -421.771806
Enthalpy at 298.15 K (Hartree): -421.770862
Free energy at 298.15 K (Hartree): -421.810344
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1707.0817586901
Atomization energy at 298.15 K (kcal/mol): -1717.5793567511
Atomization enthalpy at 298.15 K (kcal/mol): -1727.062272759
Atomization free energy at 298.15 K (kcal/mol): -1590.5125493051