Molecule SMILES: CCC1(O)CC(C)C1
Rotational constants A, B, C (GHz): 3.9141, 1.22681, 1.15029
Dipole moment mu (Debye): 1.2887
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1184.8659
Zero-point vibrational energy (Hartree): 0.198614
Internal energy at 0 K (Hartree): -350.206871
Internal energy at 298.15 K (Hartree): -350.197498
Enthalpy at 298.15 K (Hartree): -350.196553
Free energy at 298.15 K (Hartree): -350.240464
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -2014.972814594
Atomization energy at 298.15 K (kcal/mol): -2028.643725668
Atomization enthalpy at 298.15 K (kcal/mol): -2041.091621701
Atomization free energy at 298.15 K (kcal/mol): -1869.183021115