Molecule SMILES: c1coc(=NC2CC2)[nH]1
Rotational constants A, B, C (GHz): 4.44255, 1.14146, 0.97898
Dipole moment mu (Debye): 3.1557
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1203.0412
Zero-point vibrational energy (Hartree): 0.136627
Internal energy at 0 K (Hartree): -418.001461
Internal energy at 298.15 K (Hartree): -417.993297
Enthalpy at 298.15 K (Hartree): -417.992353
Free energy at 298.15 K (Hartree): -418.034735
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1685.705037096
Atomization energy at 298.15 K (kcal/mol): -1695.691215322
Atomization enthalpy at 298.15 K (kcal/mol): -1705.17413133
Atomization free energy at 298.15 K (kcal/mol): -1570.084621319