Molecule SMILES: OC1CC=CCC2NC12
Rotational constants A, B, C (GHz): 2.27311, 1.85465, 1.33437
Dipole moment mu (Debye): 2.7112
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1031.1363
Zero-point vibrational energy (Hartree): 0.173924
Internal energy at 0 K (Hartree): -403.1303
Internal energy at 298.15 K (Hartree): -403.122599
Enthalpy at 298.15 K (Hartree): -403.121655
Free energy at 298.15 K (Hartree): -403.162059
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1914.814220577
Atomization energy at 298.15 K (kcal/mol): -1927.7572212111
Atomization enthalpy at 298.15 K (kcal/mol): -1939.019125234
Atomization free energy at 298.15 K (kcal/mol): -1778.4947929261