Molecule SMILES: C1OC1C12CN1CC=C2
Rotational constants A, B, C (GHz): 3.49528, 1.32781, 1.17161
Dipole moment mu (Debye): 1.5109
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1092.8501
Zero-point vibrational energy (Hartree): 0.148416
Internal energy at 0 K (Hartree): -401.89928
Internal energy at 298.15 K (Hartree): -401.891789
Enthalpy at 298.15 K (Hartree): -401.890845
Free energy at 298.15 K (Hartree): -401.931509
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1770.189711311
Atomization energy at 298.15 K (kcal/mol): -1781.4873833471
Atomization enthalpy at 298.15 K (kcal/mol): -1791.56329536
Atomization free energy at 298.15 K (kcal/mol): -1647.5361746621