Molecule SMILES: CC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.95502, 3.09738, 2.07201
Dipole moment mu (Debye): 2.6062
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 650.2931
Zero-point vibrational energy (Hartree): 0.113308
Internal energy at 0 K (Hartree): -324.551244
Internal energy at 298.15 K (Hartree): -324.544847
Enthalpy at 298.15 K (Hartree): -324.543903
Free energy at 298.15 K (Hartree): -324.581267
Heat capacity at 298.15 K (cal/mol K): 24.01
Atomization energy at 0 K (kcal/mol): -1359.832710797
Atomization energy at 298.15 K (kcal/mol): -1368.2614116851
Atomization enthalpy at 298.15 K (kcal/mol): -1375.966594696
Atomization free energy at 298.15 K (kcal/mol): -1267.4200878761