Molecule SMILES: CC(=NO)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.22093, 1.01169, 0.82025
Dipole moment mu (Debye): 2.6965
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1342.0723
Zero-point vibrational energy (Hartree): 0.136226
Internal energy at 0 K (Hartree): -418.010735
Internal energy at 298.15 K (Hartree): -418.001889
Enthalpy at 298.15 K (Hartree): -418.000944
Free energy at 298.15 K (Hartree): -418.04545
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1691.5245555621
Atomization energy at 298.15 K (kcal/mol): -1701.08277265
Atomization enthalpy at 298.15 K (kcal/mol): -1710.565061149
Atomization free energy at 298.15 K (kcal/mol): -1576.808380254