Molecule SMILES: CN1CC2(C1)COC=N2
Rotational constants A, B, C (GHz): 4.7727, 1.04136, 0.9934
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1246.8562
Zero-point vibrational energy (Hartree): 0.160196
Internal energy at 0 K (Hartree): -419.192065
Internal energy at 298.15 K (Hartree): -419.18392
Enthalpy at 298.15 K (Hartree): -419.182976
Free energy at 298.15 K (Hartree): -419.225122
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1804.9681426181
Atomization energy at 298.15 K (kcal/mol): -1816.7433490031
Atomization enthalpy at 298.15 K (kcal/mol): -1827.412257021
Atomization free energy at 298.15 K (kcal/mol): -1675.840595616