Molecule SMILES: OCC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.60584, 1.1507, 0.91167
Dipole moment mu (Debye): 1.2123
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1222.7031
Zero-point vibrational energy (Hartree): 0.11301
Internal energy at 0 K (Hartree): -453.912055
Internal energy at 298.15 K (Hartree): -453.904109
Enthalpy at 298.15 K (Hartree): -453.903165
Free energy at 298.15 K (Hartree): -453.945099
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1493.2687345931
Atomization energy at 298.15 K (kcal/mol): -1501.6139767841
Atomization enthalpy at 298.15 K (kcal/mol): -1509.9109007821
Atomization free energy at 298.15 K (kcal/mol): -1390.6189298461