Molecule SMILES: C1C2OC3=C(OC=N3)C12
Rotational constants A, B, C (GHz): 4.12755, 1.66763, 1.30064
Dipole moment mu (Debye): 2.7193
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 911.6991
Zero-point vibrational energy (Hartree): 0.103788
Internal energy at 0 K (Hartree): -436.674329
Internal energy at 298.15 K (Hartree): -436.66835
Enthalpy at 298.15 K (Hartree): -436.667406
Free energy at 298.15 K (Hartree): -436.704651
Heat capacity at 298.15 K (cal/mol K): 24.102
Atomization energy at 0 K (kcal/mol): -1493.0403213171
Atomization energy at 298.15 K (kcal/mol): -1501.7319484761
Atomization enthalpy at 298.15 K (kcal/mol): -1509.435876469
Atomization free energy at 298.15 K (kcal/mol): -1395.6760248771