Molecule SMILES: CCC1C(O)C1OC=N
Rotational constants A, B, C (GHz): 3.05531, 0.90689, 0.85136
Dipole moment mu (Debye): 3.0148
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1471.6945
Zero-point vibrational energy (Hartree): 0.168694
Internal energy at 0 K (Hartree): -440.25773
Internal energy at 298.15 K (Hartree): -440.247486
Enthalpy at 298.15 K (Hartree): -440.246542
Free energy at 298.15 K (Hartree): -440.2943
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1858.1018396841
Atomization energy at 298.15 K (kcal/mol): -1869.448457422
Atomization enthalpy at 298.15 K (kcal/mol): -1880.710361445
Atomization free energy at 298.15 K (kcal/mol): -1724.5453341601