Molecule SMILES: CCC1OC2C1NC2=N
Rotational constants A, B, C (GHz): 3.13601, 1.15164, 1.12621
Dipole moment mu (Debye): 3.9906
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1204.4032
Zero-point vibrational energy (Hartree): 0.159794
Internal energy at 0 K (Hartree): -419.175809
Internal energy at 298.15 K (Hartree): -419.16738
Enthalpy at 298.15 K (Hartree): -419.166436
Free energy at 298.15 K (Hartree): -419.209105
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1794.7673563141
Atomization energy at 298.15 K (kcal/mol): -1806.364350143
Atomization enthalpy at 298.15 K (kcal/mol): -1817.033258161
Atomization free energy at 298.15 K (kcal/mol): -1665.7897839631