Molecule SMILES: CC1(C)OC1(C)CC=O
Rotational constants A, B, C (GHz): 3.14901, 1.00181, 0.86632
Dipole moment mu (Debye): 3.3642
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1405.7939
Zero-point vibrational energy (Hartree): 0.177515
Internal energy at 0 K (Hartree): -424.231727
Internal energy at 298.15 K (Hartree): -424.220875
Enthalpy at 298.15 K (Hartree): -424.21993
Free energy at 298.15 K (Hartree): -424.268283
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -1990.388894501
Atomization energy at 298.15 K (kcal/mol): -2002.24316702
Atomization enthalpy at 298.15 K (kcal/mol): -2014.097439539
Atomization free energy at 298.15 K (kcal/mol): -1850.446229884