Molecule SMILES: CC(=NO)CCCOC
Rotational constants A, B, C (GHz): 5.30737, 0.5036, 0.48709
Dipole moment mu (Debye): 1.117
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 2281.7722
Zero-point vibrational energy (Hartree): 0.190552
Internal energy at 0 K (Hartree): -441.440803
Internal energy at 298.15 K (Hartree): -441.429311
Enthalpy at 298.15 K (Hartree): -441.428367
Free energy at 298.15 K (Hartree): -441.479225
Heat capacity at 298.15 K (cal/mol K): 39.273
Atomization energy at 0 K (kcal/mol): -1972.6391749271
Atomization energy at 298.15 K (kcal/mol): -1984.9797669211
Atomization enthalpy at 298.15 K (kcal/mol): -1997.427662954
Atomization free energy at 298.15 K (kcal/mol): -1826.873854299