Molecule SMILES: C1CC1(C#N)OCCO
Rotational constants A, B, C (GHz): 2.79676, 1.0135, 0.81806
Dipole moment mu (Debye): 2.5869
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1402.8452
Zero-point vibrational energy (Hartree): 0.145935
Internal energy at 0 K (Hartree): -439.066313
Internal energy at 298.15 K (Hartree): -439.056824
Enthalpy at 298.15 K (Hartree): -439.05588
Free energy at 298.15 K (Hartree): -439.101658
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1738.3285693451
Atomization energy at 298.15 K (kcal/mol): -1748.37185089
Atomization enthalpy at 298.15 K (kcal/mol): -1758.447762903
Atomization free energy at 298.15 K (kcal/mol): -1617.374327068