Molecule SMILES: OCC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 4.64741, 1.05597, 0.86507
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1259.5754
Zero-point vibrational energy (Hartree): 0.112155
Internal energy at 0 K (Hartree): -453.921752
Internal energy at 298.15 K (Hartree): -453.913596
Enthalpy at 298.15 K (Hartree): -453.912651
Free energy at 298.15 K (Hartree): -453.95502
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1499.3536893661
Atomization energy at 298.15 K (kcal/mol): -1507.567154667
Atomization enthalpy at 298.15 K (kcal/mol): -1515.863451156
Atomization free energy at 298.15 K (kcal/mol): -1396.8444466351