Molecule SMILES: CC1COC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.56337, 1.29222, 1.0075
Dipole moment mu (Debye): 3.7914
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1144.2479
Zero-point vibrational energy (Hartree): 0.124396
Internal energy at 0 K (Hartree): -475.062005
Internal energy at 298.15 K (Hartree): -475.05395
Enthalpy at 298.15 K (Hartree): -475.053006
Free energy at 298.15 K (Hartree): -475.0952
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1599.2920277241
Atomization energy at 298.15 K (kcal/mol): -1608.4574241781
Atomization enthalpy at 298.15 K (kcal/mol): -1617.347344181
Atomization free energy at 298.15 K (kcal/mol): -1490.103579197