Molecule SMILES: N=C1OCCCN2CC12
Rotational constants A, B, C (GHz): 2.34134, 1.81681, 1.22186
Dipole moment mu (Debye): 3.0864
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1055.1159
Zero-point vibrational energy (Hartree): 0.161732
Internal energy at 0 K (Hartree): -419.184204
Internal energy at 298.15 K (Hartree): -419.176464
Enthalpy at 298.15 K (Hartree): -419.17552
Free energy at 298.15 K (Hartree): -419.216539
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1800.0352943691
Atomization energy at 298.15 K (kcal/mol): -1812.064641899
Atomization enthalpy at 298.15 K (kcal/mol): -1822.733549917
Atomization free energy at 298.15 K (kcal/mol): -1670.454685869