Molecule SMILES: CC(CO)C1=NON=N1
Rotational constants A, B, C (GHz): 4.07359, 0.98209, 0.85129
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1308.3829
Zero-point vibrational energy (Hartree): 0.122714
Internal energy at 0 K (Hartree): -471.147184
Internal energy at 298.15 K (Hartree): -471.138415
Enthalpy at 298.15 K (Hartree): -471.137471
Free energy at 298.15 K (Hartree): -471.181608
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1491.867506996
Atomization energy at 298.15 K (kcal/mol): -1500.5842345151
Atomization enthalpy at 298.15 K (kcal/mol): -1509.4741545181
Atomization free energy at 298.15 K (kcal/mol): -1383.0900768641