Molecule SMILES: COC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.77988, 1.26494, 0.95347
Dipole moment mu (Debye): 3.0687
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1176.7739
Zero-point vibrational energy (Hartree): 0.113689
Internal energy at 0 K (Hartree): -453.984261
Internal energy at 298.15 K (Hartree): -453.976451
Enthalpy at 298.15 K (Hartree): -453.975506
Free energy at 298.15 K (Hartree): -454.016892
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1538.5786494471
Atomization energy at 298.15 K (kcal/mol): -1547.0092328621
Atomization enthalpy at 298.15 K (kcal/mol): -1555.305529351
Atomization free energy at 298.15 K (kcal/mol): -1435.6696834831