Molecule SMILES: OCC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.25202, 1.60409, 1.3256
Dipole moment mu (Debye): 2.0189
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 934.7658
Zero-point vibrational energy (Hartree): 0.143923
Internal energy at 0 K (Hartree): -363.831
Internal energy at 298.15 K (Hartree): -363.823798
Enthalpy at 298.15 K (Hartree): -363.822853
Free energy at 298.15 K (Hartree): -363.862479
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1631.1914477391
Atomization energy at 298.15 K (kcal/mol): -1641.781289623
Atomization enthalpy at 298.15 K (kcal/mol): -1651.264205631
Atomization free energy at 298.15 K (kcal/mol): -1517.1943977451