Molecule SMILES: ON=C1CC2CCC12O
Rotational constants A, B, C (GHz): 2.92388, 1.29907, 1.06566
Dipole moment mu (Debye): 1.1256
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1161.1063
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -439.015684
Internal energy at 298.15 K (Hartree): -439.007119
Enthalpy at 298.15 K (Hartree): -439.006175
Free energy at 298.15 K (Hartree): -439.048964
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1706.5584161841
Atomization energy at 298.15 K (kcal/mol): -1717.181516045
Atomization enthalpy at 298.15 K (kcal/mol): -1727.257428058
Atomization free energy at 298.15 K (kcal/mol): -1584.308367822