Molecule SMILES: COC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 4.8123, 1.09575, 0.89757
Dipole moment mu (Debye): 3.1695
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1236.1877
Zero-point vibrational energy (Hartree): 0.112511
Internal energy at 0 K (Hartree): -453.923631
Internal energy at 298.15 K (Hartree): -453.915704
Enthalpy at 298.15 K (Hartree): -453.914759
Free energy at 298.15 K (Hartree): -453.95637
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1500.532778777
Atomization energy at 298.15 K (kcal/mol): -1508.889943639
Atomization enthalpy at 298.15 K (kcal/mol): -1517.186240128
Atomization free energy at 298.15 K (kcal/mol): -1397.6915837851