Molecule SMILES: OCC1CCC(C1)=NO
Rotational constants A, B, C (GHz): 4.04915, 0.83607, 0.71758
Dipole moment mu (Debye): 2.1252
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1549.2271
Zero-point vibrational energy (Hartree): 0.170478
Internal energy at 0 K (Hartree): -440.25826
Internal energy at 298.15 K (Hartree): -440.248881
Enthalpy at 298.15 K (Hartree): -440.247936
Free energy at 298.15 K (Hartree): -440.292767
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1858.4344194541
Atomization energy at 298.15 K (kcal/mol): -1870.323832477
Atomization enthalpy at 298.15 K (kcal/mol): -1881.585108991
Atomization free energy at 298.15 K (kcal/mol): -1723.5833628631