Molecule SMILES: O=C1C2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.8957, 1.68005, 1.57797
Dipole moment mu (Debye): 3.1416
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 878.0474
Zero-point vibrational energy (Hartree): 0.139745
Internal energy at 0 K (Hartree): -384.6967
Internal energy at 298.15 K (Hartree): -384.690837
Enthalpy at 298.15 K (Hartree): -384.689893
Free energy at 298.15 K (Hartree): -384.726753
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1792.0157293491
Atomization energy at 298.15 K (kcal/mol): -1803.447060802
Atomization enthalpy at 298.15 K (kcal/mol): -1812.92997681
Atomization free energy at 298.15 K (kcal/mol): -1674.990320921