Molecule SMILES: OCC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.095, 1.26189, 0.98921
Dipole moment mu (Debye): 1.925
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1218.4392
Zero-point vibrational energy (Hartree): 0.172864
Internal energy at 0 K (Hartree): -403.129209
Internal energy at 298.15 K (Hartree): -403.120862
Enthalpy at 298.15 K (Hartree): -403.119918
Free energy at 298.15 K (Hartree): -403.162182
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1914.1296082581
Atomization energy at 298.15 K (kcal/mol): -1926.667238078
Atomization enthalpy at 298.15 K (kcal/mol): -1937.929142101
Atomization free energy at 298.15 K (kcal/mol): -1778.571976533