Molecule SMILES: C1OC2CN3C1C3C=C2
Rotational constants A, B, C (GHz): 2.42097, 2.2313, 1.92281
Dipole moment mu (Debye): 1.2208
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 843.0754
Zero-point vibrational energy (Hartree): 0.152093
Internal energy at 0 K (Hartree): -401.93036
Internal energy at 298.15 K (Hartree): -401.924104
Enthalpy at 298.15 K (Hartree): -401.92316
Free energy at 298.15 K (Hartree): -401.960537
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1789.692691031
Atomization energy at 298.15 K (kcal/mol): -1801.765336682
Atomization enthalpy at 298.15 K (kcal/mol): -1811.841248695
Atomization free energy at 298.15 K (kcal/mol): -1665.751505914