Molecule SMILES: C(N=C1CCO1)C1CO1
Rotational constants A, B, C (GHz): 4.65055, 0.79068, 0.76197
Dipole moment mu (Debye): 2.0146
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1539.1358
Zero-point vibrational energy (Hartree): 0.147227
Internal energy at 0 K (Hartree): -439.049937
Internal energy at 298.15 K (Hartree): -439.041307
Enthalpy at 298.15 K (Hartree): -439.040363
Free energy at 298.15 K (Hartree): -439.085054
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1728.052481961
Atomization energy at 298.15 K (kcal/mol): -1738.6347937371
Atomization enthalpy at 298.15 K (kcal/mol): -1748.71070575
Atomization free energy at 298.15 K (kcal/mol): -1606.955167632