Molecule SMILES: C1COCCC1=NO
Rotational constants A, B, C (GHz): 4.12204, 1.50681, 1.19727
Dipole moment mu (Debye): 0.4903
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 991.7163
Zero-point vibrational energy (Hartree): 0.14357
Internal energy at 0 K (Hartree): -400.967871
Internal energy at 298.15 K (Hartree): -400.960513
Enthalpy at 298.15 K (Hartree): -400.959569
Free energy at 298.15 K (Hartree): -400.99946
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1580.403379315
Atomization energy at 298.15 K (kcal/mol): -1590.894702286
Atomization enthalpy at 298.15 K (kcal/mol): -1600.378245803
Atomization free energy at 298.15 K (kcal/mol): -1466.219331639