Molecule SMILES: CC(CO)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.02973, 0.99059, 0.85231
Dipole moment mu (Debye): 0.3776
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1323.1923
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -455.143433
Internal energy at 298.15 K (Hartree): -455.134652
Enthalpy at 298.15 K (Hartree): -455.133708
Free energy at 298.15 K (Hartree): -455.17774
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1638.1178920811
Atomization energy at 298.15 K (kcal/mol): -1647.716269745
Atomization enthalpy at 298.15 K (kcal/mol): -1657.199185753
Atomization free energy at 298.15 K (kcal/mol): -1522.889669429