Molecule SMILES: c1c(nco1)N2CCC2
Rotational constants A, B, C (GHz): 5.09492, 1.08199, 0.92077
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1236.7543
Zero-point vibrational energy (Hartree): 0.138373
Internal energy at 0 K (Hartree): -418.011843
Internal energy at 298.15 K (Hartree): -418.00434
Enthalpy at 298.15 K (Hartree): -418.003396
Free energy at 298.15 K (Hartree): -418.044555
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1692.219835534
Atomization energy at 298.15 K (kcal/mol): -1702.6207972091
Atomization enthalpy at 298.15 K (kcal/mol): -1712.103713217
Atomization free energy at 298.15 K (kcal/mol): -1576.246759699