Molecule SMILES: CCC1(O)CC(C)C1=O
Rotational constants A, B, C (GHz): 2.61988, 1.18658, 1.0487
Dipole moment mu (Debye): 1.4326
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1288.5604
Zero-point vibrational energy (Hartree): 0.179681
Internal energy at 0 K (Hartree): -424.242017
Internal energy at 298.15 K (Hartree): -424.231745
Enthalpy at 298.15 K (Hartree): -424.230801
Free energy at 298.15 K (Hartree): -424.277371
Heat capacity at 298.15 K (cal/mol K): 37.601
Atomization energy at 0 K (kcal/mol): -1996.845962111
Atomization energy at 298.15 K (kcal/mol): -2009.06418985
Atomization enthalpy at 298.15 K (kcal/mol): -2020.919089878
Atomization free energy at 298.15 K (kcal/mol): -1856.149031676