Molecule SMILES: CC(=O)Cc1cnoc1
Rotational constants A, B, C (GHz): 4.69425, 0.93066, 0.81602
Dipole moment mu (Debye): 5.2414
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1367.1206
Zero-point vibrational energy (Hartree): 0.123098
Internal energy at 0 K (Hartree): -437.899732
Internal energy at 298.15 K (Hartree): -437.891253
Enthalpy at 298.15 K (Hartree): -437.890309
Free energy at 298.15 K (Hartree): -437.934339
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1634.14011253
Atomization energy at 298.15 K (kcal/mol): -1643.040072677
Atomization enthalpy at 298.15 K (kcal/mol): -1651.92999268
Atomization free energy at 298.15 K (kcal/mol): -1526.0937303831