Molecule SMILES: CCC(C)(OC=N)C=O
Rotational constants A, B, C (GHz): 1.78768, 1.36634, 0.95041
Dipole moment mu (Debye): 1.1563
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1330.3395
Zero-point vibrational energy (Hartree): 0.166851
Internal energy at 0 K (Hartree): -440.295835
Internal energy at 298.15 K (Hartree): -440.285149
Enthalpy at 298.15 K (Hartree): -440.284205
Free energy at 298.15 K (Hartree): -440.331994
Heat capacity at 298.15 K (cal/mol K): 37.51
Atomization energy at 0 K (kcal/mol): -1882.0130701291
Atomization energy at 298.15 K (kcal/mol): -1893.082328889
Atomization enthalpy at 298.15 K (kcal/mol): -1904.344232912
Atomization free energy at 298.15 K (kcal/mol): -1748.198658406