Molecule SMILES: CC1(C(=O)OC=N1)C
Rotational constants A, B, C (GHz): 2.73086, 2.41469, 1.77459
Dipole moment mu (Debye): 1.7448
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 794.619
Zero-point vibrational energy (Hartree): 0.118347
Internal energy at 0 K (Hartree): -399.857538
Internal energy at 298.15 K (Hartree): -399.850034
Enthalpy at 298.15 K (Hartree): -399.84909
Free energy at 298.15 K (Hartree): -399.889064
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1511.511048732
Atomization energy at 298.15 K (kcal/mol): -1520.133649901
Atomization enthalpy at 298.15 K (kcal/mol): -1528.431201408
Atomization free energy at 298.15 K (kcal/mol): -1410.658429761