Molecule SMILES: CC(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.38586, 1.16881, 0.99583
Dipole moment mu (Debye): 1.0442
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1192.542
Zero-point vibrational energy (Hartree): 0.13996
Internal energy at 0 K (Hartree): -401.042912
Internal energy at 298.15 K (Hartree): -401.033693
Enthalpy at 298.15 K (Hartree): -401.032748
Free energy at 298.15 K (Hartree): -401.077627
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1627.4922821841
Atomization energy at 298.15 K (kcal/mol): -1636.8158109061
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2987269141
Atomization free energy at 298.15 K (kcal/mol): -1515.269827642