Molecule SMILES: COCC1NCC1C#N
Rotational constants A, B, C (GHz): 2.18102, 1.36935, 0.96293
Dipole moment mu (Debye): 4.0595
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1255.2949
Zero-point vibrational energy (Hartree): 0.159321
Internal energy at 0 K (Hartree): -419.178732
Internal energy at 298.15 K (Hartree): -419.169316
Enthalpy at 298.15 K (Hartree): -419.168371
Free energy at 298.15 K (Hartree): -419.21388
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1796.6015651211
Atomization energy at 298.15 K (kcal/mol): -1807.5792075671
Atomization enthalpy at 298.15 K (kcal/mol): -1818.247488076
Atomization free energy at 298.15 K (kcal/mol): -1668.7861394381