Molecule SMILES: O=C1CC2(OC12)C1CC1
Rotational constants A, B, C (GHz): 3.91442, 1.10074, 0.9962
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1206.0484
Zero-point vibrational energy (Hartree): 0.134714
Internal energy at 0 K (Hartree): -421.786544
Internal energy at 298.15 K (Hartree): -421.778645
Enthalpy at 298.15 K (Hartree): -421.777701
Free energy at 298.15 K (Hartree): -421.819533
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1711.717795182
Atomization energy at 298.15 K (kcal/mol): -1721.870890802
Atomization enthalpy at 298.15 K (kcal/mol): -1731.35380681
Atomization free energy at 298.15 K (kcal/mol): -1596.278729506