Molecule SMILES: O=C1CNCC(O1)C#N
Rotational constants A, B, C (GHz): 2.57807, 1.44456, 1.16573
Dipole moment mu (Debye): 3.9315
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1058.5381
Zero-point vibrational energy (Hartree): 0.114102
Internal energy at 0 K (Hartree): -453.975322
Internal energy at 298.15 K (Hartree): -453.967485
Enthalpy at 298.15 K (Hartree): -453.966541
Free energy at 298.15 K (Hartree): -454.008376
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1532.9693464961
Atomization energy at 298.15 K (kcal/mol): -1541.382987168
Atomization enthalpy at 298.15 K (kcal/mol): -1549.679911166
Atomization free energy at 298.15 K (kcal/mol): -1430.325816839