Molecule SMILES: CC1(O)CCC1C1CC1
Rotational constants A, B, C (GHz): 2.53915, 1.20347, 1.02852
Dipole moment mu (Debye): 1.3093
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1305.796
Zero-point vibrational energy (Hartree): 0.204764
Internal energy at 0 K (Hartree): -388.27242
Internal energy at 298.15 K (Hartree): -388.262804
Enthalpy at 298.15 K (Hartree): -388.26186
Free energy at 298.15 K (Hartree): -388.306693
Heat capacity at 298.15 K (cal/mol K): 37.352
Atomization energy at 0 K (kcal/mol): -2152.2573510871
Atomization energy at 298.15 K (kcal/mol): -2166.664957727
Atomization enthalpy at 298.15 K (kcal/mol): -2179.705849765
Atomization free energy at 298.15 K (kcal/mol): -1997.767145323