Molecule SMILES: O=C(CC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.56695, 0.88262, 0.78234
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1495.3447
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -423.002503
Internal energy at 298.15 K (Hartree): -422.993349
Enthalpy at 298.15 K (Hartree): -422.992405
Free energy at 298.15 K (Hartree): -423.038217
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1846.8913913991
Atomization energy at 298.15 K (kcal/mol): -1858.0340687121
Atomization enthalpy at 298.15 K (kcal/mol): -1868.70297673
Atomization free energy at 298.15 K (kcal/mol): -1719.791325976