Molecule SMILES: CC1OC1C1=NON=N1
Rotational constants A, B, C (GHz): 4.0284, 1.12988, 1.03736
Dipole moment mu (Debye): 2.8104
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1136.1989
Zero-point vibrational energy (Hartree): 0.099564
Internal energy at 0 K (Hartree): -469.92571
Internal energy at 298.15 K (Hartree): -469.918101
Enthalpy at 298.15 K (Hartree): -469.917157
Free energy at 298.15 K (Hartree): -469.958743
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1353.233198644
Atomization energy at 298.15 K (kcal/mol): -1360.900731115
Atomization enthalpy at 298.15 K (kcal/mol): -1368.604659108
Atomization free energy at 298.15 K (kcal/mol): -1256.9538652651