Molecule SMILES: OC(C#N)C1NCC1O
Rotational constants A, B, C (GHz): 3.13848, 1.15858, 1.01541
Dipole moment mu (Debye): 3.8757
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1183.2058
Zero-point vibrational energy (Hartree): 0.136961
Internal energy at 0 K (Hartree): -455.124347
Internal energy at 298.15 K (Hartree): -455.11591
Enthalpy at 298.15 K (Hartree): -455.114966
Free energy at 298.15 K (Hartree): -455.157758
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1626.141255307
Atomization energy at 298.15 K (kcal/mol): -1635.955496067
Atomization enthalpy at 298.15 K (kcal/mol): -1645.438412075
Atomization free energy at 298.15 K (kcal/mol): -1510.350784591