Molecule SMILES: O=C1C2C3CC1CCC23
Rotational constants A, B, C (GHz): 2.43182, 1.86716, 1.69261
Dipole moment mu (Debye): 3.3661
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 929.1624
Zero-point vibrational energy (Hartree): 0.163576
Internal energy at 0 K (Hartree): -385.931621
Internal energy at 298.15 K (Hartree): -385.924821
Enthalpy at 298.15 K (Hartree): -385.923877
Free energy at 298.15 K (Hartree): -385.962749
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1939.0881512241
Atomization energy at 298.15 K (kcal/mol): -1951.7086122321
Atomization enthalpy at 298.15 K (kcal/mol): -1962.37752025
Atomization free energy at 298.15 K (kcal/mol): -1809.366353199