Molecule SMILES: CC1OCCCC1=NO
Rotational constants A, B, C (GHz): 2.23153, 1.50247, 0.95952
Dipole moment mu (Debye): 1.2545
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1242.5238
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -440.258887
Internal energy at 298.15 K (Hartree): -440.250028
Enthalpy at 298.15 K (Hartree): -440.249084
Free energy at 298.15 K (Hartree): -440.292277
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -1858.8278675971
Atomization energy at 298.15 K (kcal/mol): -1871.0435853001
Atomization enthalpy at 298.15 K (kcal/mol): -1882.305489323
Atomization free energy at 298.15 K (kcal/mol): -1723.2758834531