Molecule SMILES: CC1OC(=N)CN=C1N
Rotational constants A, B, C (GHz): 2.76155, 1.41543, 1.11716
Dipole moment mu (Debye): 5.0631
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1127.7863
Zero-point vibrational energy (Hartree): 0.148798
Internal energy at 0 K (Hartree): -435.292764
Internal energy at 298.15 K (Hartree): -435.284073
Enthalpy at 298.15 K (Hartree): -435.283129
Free energy at 298.15 K (Hartree): -435.326004
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1719.553500065
Atomization energy at 298.15 K (kcal/mol): -1730.096906283
Atomization enthalpy at 298.15 K (kcal/mol): -1740.172818296
Atomization free energy at 298.15 K (kcal/mol): -1596.9181611771