Molecule SMILES: CCC(CC=O)OC=N
Rotational constants A, B, C (GHz): 1.85862, 1.07914, 0.73189
Dipole moment mu (Debye): 3.0498
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1558.435
Zero-point vibrational energy (Hartree): 0.167555
Internal energy at 0 K (Hartree): -440.295332
Internal energy at 298.15 K (Hartree): -440.28463
Enthalpy at 298.15 K (Hartree): -440.283686
Free energy at 298.15 K (Hartree): -440.333238
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1881.697433102
Atomization energy at 298.15 K (kcal/mol): -1892.7566517181
Atomization enthalpy at 298.15 K (kcal/mol): -1904.018555741
Atomization free energy at 298.15 K (kcal/mol): -1748.9792796021