Molecule SMILES: OCC1CCC1=NO
Rotational constants A, B, C (GHz): 2.61063, 1.80707, 1.13007
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1036.252
Zero-point vibrational energy (Hartree): 0.14151
Internal energy at 0 K (Hartree): -400.94272
Internal energy at 298.15 K (Hartree): -400.934458
Enthalpy at 298.15 K (Hartree): -400.933514
Free energy at 298.15 K (Hartree): -400.975663
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1564.6209004561
Atomization energy at 298.15 K (kcal/mol): -1574.5449552911
Atomization enthalpy at 298.15 K (kcal/mol): -1584.028498808
Atomization free energy at 298.15 K (kcal/mol): -1451.286499966