Molecule SMILES: CC1CC(=O)OC(C)=N1
Rotational constants A, B, C (GHz): 1.95634, 1.74506, 0.96374
Dipole moment mu (Debye): 2.2412
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1220.7301
Zero-point vibrational energy (Hartree): 0.146857
Internal energy at 0 K (Hartree): -439.153773
Internal energy at 298.15 K (Hartree): -439.145026
Enthalpy at 298.15 K (Hartree): -439.144082
Free energy at 298.15 K (Hartree): -439.187254
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1793.2105064851
Atomization energy at 298.15 K (kcal/mol): -1803.719399708
Atomization enthalpy at 298.15 K (kcal/mol): -1813.7953117211
Atomization free energy at 298.15 K (kcal/mol): -1671.086587432