Molecule SMILES: O=C1CCCC2NC12
Rotational constants A, B, C (GHz): 3.0573, 2.2365, 1.51793
Dipole moment mu (Debye): 3.3017
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 852.3817
Zero-point vibrational energy (Hartree): 0.144919
Internal energy at 0 K (Hartree): -363.872877
Internal energy at 298.15 K (Hartree): -363.866092
Enthalpy at 298.15 K (Hartree): -363.865148
Free energy at 298.15 K (Hartree): -363.903843
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1657.4696421321
Atomization energy at 298.15 K (kcal/mol): -1668.321155269
Atomization enthalpy at 298.15 K (kcal/mol): -1677.8046987859
Atomization free energy at 298.15 K (kcal/mol): -1543.150680021