Molecule SMILES: CC12CC1(O)COC2=N
Rotational constants A, B, C (GHz): 2.48983, 1.72724, 1.24147
Dipole moment mu (Debye): 3.5812
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1037.3346
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -439.093986
Internal energy at 298.15 K (Hartree): -439.08543
Enthalpy at 298.15 K (Hartree): -439.084486
Free energy at 298.15 K (Hartree): -439.126721
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1755.693625902
Atomization energy at 298.15 K (kcal/mol): -1766.322373344
Atomization enthalpy at 298.15 K (kcal/mol): -1776.3982853571
Atomization free energy at 298.15 K (kcal/mol): -1633.101585135