Molecule SMILES: COC1=C(N=NO1)C#C
Rotational constants A, B, C (GHz): 2.30175, 1.38236, 0.86839
Dipole moment mu (Debye): 2.1085
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1240.0612
Zero-point vibrational energy (Hartree): 0.085537
Internal energy at 0 K (Hartree): -452.713448
Internal energy at 298.15 K (Hartree): -452.704031
Enthalpy at 298.15 K (Hartree): -452.703087
Free energy at 298.15 K (Hartree): -452.748428
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1368.983674544
Atomization energy at 298.15 K (kcal/mol): -1374.628745508
Atomization enthalpy at 298.15 K (kcal/mol): -1381.7396774961
Atomization free energy at 298.15 K (kcal/mol): -1280.9196889931