Molecule SMILES: C1C2NC2C11OCC=C1
Rotational constants A, B, C (GHz): 4.03778, 1.33528, 1.22546
Dipole moment mu (Debye): 2.7213
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1058.7674
Zero-point vibrational energy (Hartree): 0.148814
Internal energy at 0 K (Hartree): -401.898579
Internal energy at 298.15 K (Hartree): -401.891321
Enthalpy at 298.15 K (Hartree): -401.890377
Free energy at 298.15 K (Hartree): -401.930357
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1769.749827502
Atomization energy at 298.15 K (kcal/mol): -1781.1937091351
Atomization enthalpy at 298.15 K (kcal/mol): -1791.269621148
Atomization free energy at 298.15 K (kcal/mol): -1646.813284294