Molecule SMILES: CN=C1C=C(CCO1)N
Rotational constants A, B, C (GHz): 3.5154, 1.11822, 0.8733
Dipole moment mu (Debye): 4.5446
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1336.4484
Zero-point vibrational energy (Hartree): 0.16032
Internal energy at 0 K (Hartree): -419.233766
Internal energy at 298.15 K (Hartree): -419.224756
Enthalpy at 298.15 K (Hartree): -419.223812
Free energy at 298.15 K (Hartree): -419.267733
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1831.135895427
Atomization energy at 298.15 K (kcal/mol): -1842.368306527
Atomization enthalpy at 298.15 K (kcal/mol): -1853.037214545
Atomization free energy at 298.15 K (kcal/mol): -1702.579381615