Molecule SMILES: CCOC1=NCCN1C
Rotational constants A, B, C (GHz): 3.07677, 1.09466, 0.83227
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1439.0382
Zero-point vibrational energy (Hartree): 0.18302
Internal energy at 0 K (Hartree): -420.428531
Internal energy at 298.15 K (Hartree): -420.418801
Enthalpy at 298.15 K (Hartree): -420.417857
Free energy at 298.15 K (Hartree): -420.463739
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1953.0100658981
Atomization energy at 298.15 K (kcal/mol): -1965.567776006
Atomization enthalpy at 298.15 K (kcal/mol): -1977.422676034
Atomization free energy at 298.15 K (kcal/mol): -1811.861328983