Molecule SMILES: O=C1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.42993, 2.0943, 1.87694
Dipole moment mu (Debye): 3.02
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 799.721
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -347.850696
Internal energy at 298.15 K (Hartree): -347.844374
Enthalpy at 298.15 K (Hartree): -347.84343
Free energy at 298.15 K (Hartree): -347.880997
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1792.1550363471
Atomization energy at 298.15 K (kcal/mol): -1804.186266404
Atomization enthalpy at 298.15 K (kcal/mol): -1814.262805926
Atomization free energy at 298.15 K (kcal/mol): -1671.041406784