Molecule SMILES: CCC1(C)CC1(O)CC
Rotational constants A, B, C (GHz): 3.00418, 0.99789, 0.87595
Dipole moment mu (Debye): 1.246
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1497.4286
Zero-point vibrational energy (Hartree): 0.225959
Internal energy at 0 K (Hartree): -389.489725
Internal energy at 298.15 K (Hartree): -389.478411
Enthalpy at 298.15 K (Hartree): -389.477467
Free energy at 298.15 K (Hartree): -389.525666
Heat capacity at 298.15 K (cal/mol K): 42.39
Atomization energy at 0 K (kcal/mol): -2288.2755744181
Atomization energy at 298.15 K (kcal/mol): -2303.3947762641
Atomization enthalpy at 298.15 K (kcal/mol): -2317.621660312
Atomization free energy at 298.15 K (kcal/mol): -2121.4610918941