Molecule SMILES: O=C1C2C3CC1C23
Rotational constants A, B, C (GHz): 5.75374, 2.89442, 2.49831
Dipole moment mu (Debye): 3.4736
Isotropic polarizability alpha (Bohr^3): 56.91
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 564.8473
Zero-point vibrational energy (Hartree): 0.103171
Internal energy at 0 K (Hartree): -307.284294
Internal energy at 298.15 K (Hartree): -307.27919
Enthalpy at 298.15 K (Hartree): -307.278246
Free energy at 298.15 K (Hartree): -307.312957
Heat capacity at 298.15 K (cal/mol K): 20.284
Atomization energy at 0 K (kcal/mol): -1341.265974505
Atomization energy at 298.15 K (kcal/mol): -1349.618119295
Atomization enthalpy at 298.15 K (kcal/mol): -1356.730306301
Atomization free energy at 298.15 K (kcal/mol): -1254.993527149