Molecule SMILES: CCOC1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.60929, 0.94325, 0.92532
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1368.2269
Zero-point vibrational energy (Hartree): 0.171612
Internal energy at 0 K (Hartree): -403.086821
Internal energy at 298.15 K (Hartree): -403.078522
Enthalpy at 298.15 K (Hartree): -403.077577
Free energy at 298.15 K (Hartree): -403.120392
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1887.530756766
Atomization energy at 298.15 K (kcal/mol): -1900.098507018
Atomization enthalpy at 298.15 K (kcal/mol): -1911.359783532
Atomization free energy at 298.15 K (kcal/mol): -1752.348375423