Molecule SMILES: CC12CC3C1OC(=N)C23
Rotational constants A, B, C (GHz): 2.97555, 1.61758, 1.42768
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 985.0726
Zero-point vibrational energy (Hartree): 0.149334
Internal energy at 0 K (Hartree): -401.928367
Internal energy at 298.15 K (Hartree): -401.921209
Enthalpy at 298.15 K (Hartree): -401.920265
Free energy at 298.15 K (Hartree): -401.959679
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1788.442065594
Atomization energy at 298.15 K (kcal/mol): -1799.948698127
Atomization enthalpy at 298.15 K (kcal/mol): -1810.02461014
Atomization free energy at 298.15 K (kcal/mol): -1665.2131031921