Molecule SMILES: CC1C(C)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.3176, 1.63937, 1.08443
Dipole moment mu (Debye): 2.5987
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1128.1161
Zero-point vibrational energy (Hartree): 0.147654
Internal energy at 0 K (Hartree): -439.153645
Internal energy at 298.15 K (Hartree): -439.144986
Enthalpy at 298.15 K (Hartree): -439.144042
Free energy at 298.15 K (Hartree): -439.187098
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1793.1301853331
Atomization energy at 298.15 K (kcal/mol): -1803.6942993481
Atomization enthalpy at 298.15 K (kcal/mol): -1813.7702113611
Atomization free energy at 298.15 K (kcal/mol): -1670.988696028