Molecule SMILES: CN=C1NC2C(C)C2O1
Rotational constants A, B, C (GHz): 3.18076, 1.25326, 1.18162
Dipole moment mu (Debye): 3.1129
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1156.6372
Zero-point vibrational energy (Hartree): 0.159642
Internal energy at 0 K (Hartree): -419.20526
Internal energy at 298.15 K (Hartree): -419.196388
Enthalpy at 298.15 K (Hartree): -419.195444
Free energy at 298.15 K (Hartree): -419.23912
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1813.248123873
Atomization energy at 298.15 K (kcal/mol): -1824.567131215
Atomization enthalpy at 298.15 K (kcal/mol): -1835.236039233
Atomization free energy at 298.15 K (kcal/mol): -1684.624466598