Molecule SMILES: OC12CC(C=C1)C21CO1
Rotational constants A, B, C (GHz): 2.43424, 1.91504, 1.5443
Dipole moment mu (Debye): 2.5063
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 926.1768
Zero-point vibrational energy (Hartree): 0.135321
Internal energy at 0 K (Hartree): -421.760283
Internal energy at 298.15 K (Hartree): -421.752816
Enthalpy at 298.15 K (Hartree): -421.751872
Free energy at 298.15 K (Hartree): -421.791678
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1695.2387813331
Atomization energy at 298.15 K (kcal/mol): -1705.6629608411
Atomization enthalpy at 298.15 K (kcal/mol): -1715.145876849
Atomization free energy at 298.15 K (kcal/mol): -1578.799466311