Molecule SMILES: CCC12OC1CN=C2N
Rotational constants A, B, C (GHz): 2.26528, 1.6411, 1.23462
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1098.4193
Zero-point vibrational energy (Hartree): 0.16
Internal energy at 0 K (Hartree): -419.21155
Internal energy at 298.15 K (Hartree): -419.202968
Enthalpy at 298.15 K (Hartree): -419.202024
Free energy at 298.15 K (Hartree): -419.244495
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1817.1951554831
Atomization energy at 298.15 K (kcal/mol): -1828.696140435
Atomization enthalpy at 298.15 K (kcal/mol): -1839.365048453
Atomization free energy at 298.15 K (kcal/mol): -1687.997327473