Molecule SMILES: OCC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.02954, 1.27383, 0.99366
Dipole moment mu (Debye): 1.92
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1220.3428
Zero-point vibrational energy (Hartree): 0.173154
Internal energy at 0 K (Hartree): -403.130554
Internal energy at 298.15 K (Hartree): -403.122216
Enthalpy at 298.15 K (Hartree): -403.121272
Free energy at 298.15 K (Hartree): -403.163617
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1914.9736078631
Atomization energy at 298.15 K (kcal/mol): -1927.516885264
Atomization enthalpy at 298.15 K (kcal/mol): -1938.778789287
Atomization free energy at 298.15 K (kcal/mol): -1779.472451948