Molecule SMILES: c1cnoc1CC=O
Rotational constants A, B, C (GHz): 6.31886, 1.17893, 1.0958
Dipole moment mu (Debye): 2.116
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1029.1237
Zero-point vibrational energy (Hartree): 0.095005
Internal energy at 0 K (Hartree): -398.601991
Internal energy at 298.15 K (Hartree): -398.594931
Enthalpy at 298.15 K (Hartree): -398.593987
Free energy at 298.15 K (Hartree): -398.634876
Heat capacity at 298.15 K (cal/mol K): 24.251
Atomization energy at 0 K (kcal/mol): -1351.4956262231
Atomization energy at 298.15 K (kcal/mol): -1358.6197359
Atomization enthalpy at 298.15 K (kcal/mol): -1365.731295397
Atomization free energy at 298.15 K (kcal/mol): -1264.8667537551