Molecule SMILES: COC=NCCCC#N
Rotational constants A, B, C (GHz): 6.88329, 0.44684, 0.43613
Dipole moment mu (Debye): 6.0304
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 2427.0785
Zero-point vibrational energy (Hartree): 0.157224
Internal energy at 0 K (Hartree): -419.217215
Internal energy at 298.15 K (Hartree): -419.206604
Enthalpy at 298.15 K (Hartree): -419.205659
Free energy at 298.15 K (Hartree): -419.25506
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1820.7499939681
Atomization energy at 298.15 K (kcal/mol): -1830.977763159
Atomization enthalpy at 298.15 K (kcal/mol): -1841.646043668
Atomization free energy at 298.15 K (kcal/mol): -1694.626960058