Molecule SMILES: O=C(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 5.70335, 1.19407, 1.15232
Dipole moment mu (Debye): 2.6856
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1082.8825
Zero-point vibrational energy (Hartree): 0.143027
Internal energy at 0 K (Hartree): -363.844631
Internal energy at 298.15 K (Hartree): -363.836946
Enthalpy at 298.15 K (Hartree): -363.836002
Free energy at 298.15 K (Hartree): -363.877322
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1639.745022918
Atomization energy at 298.15 K (kcal/mol): -1650.031777955
Atomization enthalpy at 298.15 K (kcal/mol): -1659.515321472
Atomization free energy at 298.15 K (kcal/mol): -1526.508513832