Molecule SMILES: CC1COC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.08519, 1.61234, 1.10966
Dipole moment mu (Debye): 4.8044
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1068.9639
Zero-point vibrational energy (Hartree): 0.1389
Internal energy at 0 K (Hartree): -418.03412
Internal energy at 298.15 K (Hartree): -418.026591
Enthalpy at 298.15 K (Hartree): -418.025647
Free energy at 298.15 K (Hartree): -418.066304
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1706.198853527
Atomization energy at 298.15 K (kcal/mol): -1716.583499968
Atomization enthalpy at 298.15 K (kcal/mol): -1726.066415976
Atomization free energy at 298.15 K (kcal/mol): -1589.89445294