Molecule SMILES: CCC1(CO)COC=N1
Rotational constants A, B, C (GHz): 2.08377, 1.53172, 1.17131
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1158.1229
Zero-point vibrational energy (Hartree): 0.171346
Internal energy at 0 K (Hartree): -440.300674
Internal energy at 298.15 K (Hartree): -440.291491
Enthalpy at 298.15 K (Hartree): -440.290547
Free energy at 298.15 K (Hartree): -440.334826
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -1885.0495861801
Atomization energy at 298.15 K (kcal/mol): -1897.061990967
Atomization enthalpy at 298.15 K (kcal/mol): -1908.3238949901
Atomization free energy at 298.15 K (kcal/mol): -1749.9757638941