Molecule SMILES: CN=C1NC(C)C2OC12
Rotational constants A, B, C (GHz): 3.02037, 1.31594, 1.02486
Dipole moment mu (Debye): 3.3774
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1210.5083
Zero-point vibrational energy (Hartree): 0.159166
Internal energy at 0 K (Hartree): -419.201941
Internal energy at 298.15 K (Hartree): -419.193112
Enthalpy at 298.15 K (Hartree): -419.192168
Free energy at 298.15 K (Hartree): -419.235368
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1811.165421502
Atomization energy at 298.15 K (kcal/mol): -1822.511411731
Atomization enthalpy at 298.15 K (kcal/mol): -1833.180319749
Atomization free energy at 298.15 K (kcal/mol): -1682.27005283