Molecule SMILES: C1OC1C1CC2CN12
Rotational constants A, B, C (GHz): 4.73242, 1.53465, 1.44994
Dipole moment mu (Debye): 1.9712
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 905.2205
Zero-point vibrational energy (Hartree): 0.143056
Internal energy at 0 K (Hartree): -363.781424
Internal energy at 298.15 K (Hartree): -363.774468
Enthalpy at 298.15 K (Hartree): -363.773524
Free energy at 298.15 K (Hartree): -363.812967
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1600.0820615551
Atomization energy at 298.15 K (kcal/mol): -1610.826270653
Atomization enthalpy at 298.15 K (kcal/mol): -1620.30981417
Atomization free energy at 298.15 K (kcal/mol): -1486.125172137