Molecule SMILES: OCCN1CC1C#N
Rotational constants A, B, C (GHz): 4.59898, 1.13182, 1.0116
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1138.6831
Zero-point vibrational energy (Hartree): 0.130304
Internal energy at 0 K (Hartree): -379.893637
Internal energy at 298.15 K (Hartree): -379.88546
Enthalpy at 298.15 K (Hartree): -379.884516
Free energy at 298.15 K (Hartree): -379.926887
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1521.892557628
Atomization energy at 298.15 K (kcal/mol): -1530.9813979841
Atomization enthalpy at 298.15 K (kcal/mol): -1539.871945496
Atomization free energy at 298.15 K (kcal/mol): -1415.38420004