Molecule SMILES: ON=C1COC2CCC12
Rotational constants A, B, C (GHz): 3.14272, 1.33192, 1.06216
Dipole moment mu (Debye): 1.064
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1140.4335
Zero-point vibrational energy (Hartree): 0.148315
Internal energy at 0 K (Hartree): -439.035172
Internal energy at 298.15 K (Hartree): -439.027252
Enthalpy at 298.15 K (Hartree): -439.026308
Free energy at 298.15 K (Hartree): -439.068033
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1718.787311576
Atomization energy at 298.15 K (kcal/mol): -1729.815154742
Atomization enthalpy at 298.15 K (kcal/mol): -1739.891066755
Atomization free energy at 298.15 K (kcal/mol): -1596.274336943