Molecule SMILES: CC1CC(CO)OC1=N
Rotational constants A, B, C (GHz): 2.48737, 1.24205, 1.02433
Dipole moment mu (Debye): 2.1828
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1250.5639
Zero-point vibrational energy (Hartree): 0.171661
Internal energy at 0 K (Hartree): -440.310517
Internal energy at 298.15 K (Hartree): -440.301367
Enthalpy at 298.15 K (Hartree): -440.300423
Free energy at 298.15 K (Hartree): -440.345099
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1891.2261572671
Atomization energy at 298.15 K (kcal/mol): -1903.2592698511
Atomization enthalpy at 298.15 K (kcal/mol): -1914.5211738741
Atomization free energy at 298.15 K (kcal/mol): -1756.4221638511