Molecule SMILES: COC1C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.15808, 1.66256, 1.03122
Dipole moment mu (Debye): 2.2015
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1147.4652
Zero-point vibrational energy (Hartree): 0.134468
Internal energy at 0 K (Hartree): -455.026607
Internal energy at 298.15 K (Hartree): -455.017861
Enthalpy at 298.15 K (Hartree): -455.016916
Free energy at 298.15 K (Hartree): -455.060286
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1564.8085256471
Atomization energy at 298.15 K (kcal/mol): -1574.428866126
Atomization enthalpy at 298.15 K (kcal/mol): -1583.911154625
Atomization free energy at 298.15 K (kcal/mol): -1449.1862273431