Molecule SMILES: CC1OCC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.12692, 1.57384, 1.11336
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1066.8116
Zero-point vibrational energy (Hartree): 0.138969
Internal energy at 0 K (Hartree): -418.020043
Internal energy at 298.15 K (Hartree): -418.012514
Enthalpy at 298.15 K (Hartree): -418.011569
Free energy at 298.15 K (Hartree): -418.052326
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1697.3654093341
Atomization energy at 298.15 K (kcal/mol): -1707.750055775
Atomization enthalpy at 298.15 K (kcal/mol): -1717.232344274
Atomization free energy at 298.15 K (kcal/mol): -1581.1231321381