Molecule SMILES: c1cocc1NC2CC2
Rotational constants A, B, C (GHz): 4.99463, 0.94343, 0.84166
Dipole moment mu (Debye): 1.8095
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1364.8918
Zero-point vibrational energy (Hartree): 0.14854
Internal energy at 0 K (Hartree): -401.94449
Internal energy at 298.15 K (Hartree): -401.936276
Enthalpy at 298.15 K (Hartree): -401.935332
Free energy at 298.15 K (Hartree): -401.97817
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1798.559393201
Atomization energy at 298.15 K (kcal/mol): -1809.4033762301
Atomization enthalpy at 298.15 K (kcal/mol): -1819.479288243
Atomization free energy at 298.15 K (kcal/mol): -1676.816372111