Molecule SMILES: CCC1(O)CC1(C)C
Rotational constants A, B, C (GHz): 3.18893, 1.49916, 1.24532
Dipole moment mu (Debye): 1.2618
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1106.6284
Zero-point vibrational energy (Hartree): 0.19741
Internal energy at 0 K (Hartree): -350.202923
Internal energy at 298.15 K (Hartree): -350.192962
Enthalpy at 298.15 K (Hartree): -350.192018
Free energy at 298.15 K (Hartree): -350.236765
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -2012.495409062
Atomization energy at 298.15 K (kcal/mol): -2025.7973448441
Atomization enthalpy at 298.15 K (kcal/mol): -2038.245868386
Atomization free energy at 298.15 K (kcal/mol): -1866.861865324