Molecule SMILES: CCC1(C)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.63639, 1.19795, 1.03012
Dipole moment mu (Debye): 2.289
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1274.442
Zero-point vibrational energy (Hartree): 0.1798
Internal energy at 0 K (Hartree): -424.237834
Internal energy at 298.15 K (Hartree): -424.227549
Enthalpy at 298.15 K (Hartree): -424.226605
Free energy at 298.15 K (Hartree): -424.272857
Heat capacity at 298.15 K (cal/mol K): 37.6
Atomization energy at 0 K (kcal/mol): -1994.2210919641
Atomization energy at 298.15 K (kcal/mol): -2006.4311620861
Atomization enthalpy at 298.15 K (kcal/mol): -2018.286062114
Atomization free energy at 298.15 K (kcal/mol): -1853.3164560501