Molecule SMILES: c1c(ocn1)N2CCC2
Rotational constants A, B, C (GHz): 5.11404, 1.09589, 0.93351
Dipole moment mu (Debye): 3.4207
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1226.5437
Zero-point vibrational energy (Hartree): 0.138309
Internal energy at 0 K (Hartree): -418.011984
Internal energy at 298.15 K (Hartree): -418.004446
Enthalpy at 298.15 K (Hartree): -418.003501
Free energy at 298.15 K (Hartree): -418.044909
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1692.308314303
Atomization energy at 298.15 K (kcal/mol): -1702.687313163
Atomization enthalpy at 298.15 K (kcal/mol): -1712.169601662
Atomization free energy at 298.15 K (kcal/mol): -1576.4688978851