Molecule SMILES: CN=C1NC2CCOC12
Rotational constants A, B, C (GHz): 3.34587, 1.25994, 1.12609
Dipole moment mu (Debye): 3.7728
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1162.3246
Zero-point vibrational energy (Hartree): 0.160681
Internal energy at 0 K (Hartree): -419.198725
Internal energy at 298.15 K (Hartree): -419.190323
Enthalpy at 298.15 K (Hartree): -419.189379
Free energy at 298.15 K (Hartree): -419.232378
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1809.147352558
Atomization energy at 298.15 K (kcal/mol): -1820.76128913
Atomization enthalpy at 298.15 K (kcal/mol): -1831.430197148
Atomization free energy at 298.15 K (kcal/mol): -1680.39380092