Molecule SMILES: O=C1C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.62406, 2.27777, 1.90036
Dipole moment mu (Debye): 3.5129
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 752.3158
Zero-point vibrational energy (Hartree): 0.132976
Internal energy at 0 K (Hartree): -346.610191
Internal energy at 298.15 K (Hartree): -346.604165
Enthalpy at 298.15 K (Hartree): -346.603221
Free energy at 298.15 K (Hartree): -346.640225
Heat capacity at 298.15 K (cal/mol K): 24.306
Atomization energy at 0 K (kcal/mol): -1641.578604216
Atomization energy at 298.15 K (kcal/mol): -1652.0184714491
Atomization enthalpy at 298.15 K (kcal/mol): -1660.909018961
Atomization free energy at 298.15 K (kcal/mol): -1533.668391522