Molecule SMILES: ON=C1CCC11CC1O
Rotational constants A, B, C (GHz): 2.27983, 1.47797, 1.03756
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1174.5728
Zero-point vibrational energy (Hartree): 0.145934
Internal energy at 0 K (Hartree): -439.01362
Internal energy at 298.15 K (Hartree): -439.004777
Enthalpy at 298.15 K (Hartree): -439.003833
Free energy at 298.15 K (Hartree): -439.047092
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1705.263237608
Atomization energy at 298.15 K (kcal/mol): -1715.711889967
Atomization enthalpy at 298.15 K (kcal/mol): -1725.78780198
Atomization free energy at 298.15 K (kcal/mol): -1583.1336709741