Molecule SMILES: OC1CCCC2NC12
Rotational constants A, B, C (GHz): 3.06314, 2.12126, 1.45176
Dipole moment mu (Debye): 2.1428
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 898.4231
Zero-point vibrational energy (Hartree): 0.168752
Internal energy at 0 K (Hartree): -365.054555
Internal energy at 298.15 K (Hartree): -365.047391
Enthalpy at 298.15 K (Hartree): -365.046447
Free energy at 298.15 K (Hartree): -365.085691
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1771.13160232
Atomization energy at 298.15 K (kcal/mol): -1783.5223950341
Atomization enthalpy at 298.15 K (kcal/mol): -1794.191930561
Atomization free energy at 298.15 K (kcal/mol): -1643.5483549671