Molecule SMILES: CN=C(NCC#N)OC
Rotational constants A, B, C (GHz): 2.65578, 0.91558, 0.69678
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1576.5621
Zero-point vibrational energy (Hartree): 0.145958
Internal energy at 0 K (Hartree): -435.274178
Internal energy at 298.15 K (Hartree): -435.263667
Enthalpy at 298.15 K (Hartree): -435.262723
Free energy at 298.15 K (Hartree): -435.311113
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1707.890617791
Atomization energy at 298.15 K (kcal/mol): -1717.291957629
Atomization enthalpy at 298.15 K (kcal/mol): -1727.367869642
Atomization free energy at 298.15 K (kcal/mol): -1587.573924658