Molecule SMILES: O=C1OC2CC1CCC2
Rotational constants A, B, C (GHz): 2.50067, 1.76258, 1.57084
Dipole moment mu (Debye): 4.2994
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 957.9358
Zero-point vibrational energy (Hartree): 0.163631
Internal energy at 0 K (Hartree): -423.097208
Internal energy at 298.15 K (Hartree): -423.090326
Enthalpy at 298.15 K (Hartree): -423.089382
Free energy at 298.15 K (Hartree): -423.128276
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1906.3196312441
Atomization energy at 298.15 K (kcal/mol): -1918.888009005
Atomization enthalpy at 298.15 K (kcal/mol): -1929.556917023
Atomization free energy at 298.15 K (kcal/mol): -1776.3041590071