Molecule SMILES: C#CC1OCC1N1CC1
Rotational constants A, B, C (GHz): 2.35177, 1.4733, 0.99966
Dipole moment mu (Debye): 2.7727
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1194.5103
Zero-point vibrational energy (Hartree): 0.14617
Internal energy at 0 K (Hartree): -401.848101
Internal energy at 298.15 K (Hartree): -401.839364
Enthalpy at 298.15 K (Hartree): -401.838419
Free energy at 298.15 K (Hartree): -401.882601
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1738.0744282001
Atomization energy at 298.15 K (kcal/mol): -1748.590224022
Atomization enthalpy at 298.15 K (kcal/mol): -1758.665508526
Atomization free energy at 298.15 K (kcal/mol): -1616.8459644901