Molecule SMILES: C1NC11CN=C2OCC12
Rotational constants A, B, C (GHz): 3.16777, 1.56976, 1.20281
Dipole moment mu (Debye): 3.9254
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1019.7271
Zero-point vibrational energy (Hartree): 0.13817
Internal energy at 0 K (Hartree): -417.946832
Internal energy at 298.15 K (Hartree): -417.939782
Enthalpy at 298.15 K (Hartree): -417.938838
Free energy at 298.15 K (Hartree): -417.978276
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1651.424847935
Atomization energy at 298.15 K (kcal/mol): -1662.110071187
Atomization enthalpy at 298.15 K (kcal/mol): -1671.592987195
Atomization free energy at 298.15 K (kcal/mol): -1534.656090688