Molecule SMILES: CC(=O)n1cnoc1=O
Rotational constants A, B, C (GHz): 2.93262, 1.58436, 1.03531
Dipole moment mu (Debye): 5.8493
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1053.5583
Zero-point vibrational energy (Hartree): 0.088199
Internal energy at 0 K (Hartree): -489.919645
Internal energy at 298.15 K (Hartree): -489.911877
Enthalpy at 298.15 K (Hartree): -489.910932
Free energy at 298.15 K (Hartree): -489.952682
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1361.698295054
Atomization energy at 298.15 K (kcal/mol): -1368.37750085
Atomization enthalpy at 298.15 K (kcal/mol): -1375.487805329
Atomization free energy at 298.15 K (kcal/mol): -1272.159035844