Molecule SMILES: CC1(CO1)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.7301, 1.01748, 0.84902
Dipole moment mu (Debye): 1.4769
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1326.461
Zero-point vibrational energy (Hartree): 0.121612
Internal energy at 0 K (Hartree): -475.030077
Internal energy at 298.15 K (Hartree): -475.020936
Enthalpy at 298.15 K (Hartree): -475.019992
Free energy at 298.15 K (Hartree): -475.065045
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1579.2569203721
Atomization energy at 298.15 K (kcal/mol): -1587.7408420521
Atomization enthalpy at 298.15 K (kcal/mol): -1596.6307620551
Atomization free energy at 298.15 K (kcal/mol): -1471.181045302