Molecule SMILES: c1cnoc1N2CCC2
Rotational constants A, B, C (GHz): 5.09317, 1.09504, 0.92725
Dipole moment mu (Debye): 4.2797
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1233.0432
Zero-point vibrational energy (Hartree): 0.137846
Internal energy at 0 K (Hartree): -417.982314
Internal energy at 298.15 K (Hartree): -417.974708
Enthalpy at 298.15 K (Hartree): -417.973764
Free energy at 298.15 K (Hartree): -418.015184
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1673.690122273
Atomization energy at 298.15 K (kcal/mol): -1684.0264505211
Atomization enthalpy at 298.15 K (kcal/mol): -1693.509366529
Atomization free energy at 298.15 K (kcal/mol): -1557.81619286