Molecule SMILES: C1C2NC22C=CCOC12
Rotational constants A, B, C (GHz): 3.1469, 1.75112, 1.25918
Dipole moment mu (Debye): 0.7919
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 993.9442
Zero-point vibrational energy (Hartree): 0.150095
Internal energy at 0 K (Hartree): -401.907924
Internal energy at 298.15 K (Hartree): -401.901011
Enthalpy at 298.15 K (Hartree): -401.900066
Free energy at 298.15 K (Hartree): -401.939017
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1775.613899107
Atomization energy at 298.15 K (kcal/mol): -1787.274271345
Atomization enthalpy at 298.15 K (kcal/mol): -1797.349555849
Atomization free energy at 298.15 K (kcal/mol): -1652.247512234