Molecule SMILES: C1CC1C2(CC2)C=O
Rotational constants A, B, C (GHz): 3.31588, 1.62943, 1.31987
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 984.6599
Zero-point vibrational energy (Hartree): 0.152988
Internal energy at 0 K (Hartree): -347.787226
Internal energy at 298.15 K (Hartree): -347.779269
Enthalpy at 298.15 K (Hartree): -347.778325
Free energy at 298.15 K (Hartree): -347.819699
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1752.327040117
Atomization energy at 298.15 K (kcal/mol): -1763.332292959
Atomization enthalpy at 298.15 K (kcal/mol): -1773.408832481
Atomization free energy at 298.15 K (kcal/mol): -1632.5763601021