Molecule SMILES: CC1(O)CN=CNC1=N
Rotational constants A, B, C (GHz): 2.33593, 1.7972, 1.31161
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1012.7459
Zero-point vibrational energy (Hartree): 0.148807
Internal energy at 0 K (Hartree): -435.294882
Internal energy at 298.15 K (Hartree): -435.286479
Enthalpy at 298.15 K (Hartree): -435.285535
Free energy at 298.15 K (Hartree): -435.327335
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1720.882564127
Atomization energy at 298.15 K (kcal/mol): -1731.606692937
Atomization enthalpy at 298.15 K (kcal/mol): -1741.68260495
Atomization free energy at 298.15 K (kcal/mol): -1597.753375656