Molecule SMILES: COCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.66914, 0.69201, 0.61959
Dipole moment mu (Debye): 5.4517
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1794.2402
Zero-point vibrational energy (Hartree): 0.158356
Internal energy at 0 K (Hartree): -419.178651
Internal energy at 298.15 K (Hartree): -419.168826
Enthalpy at 298.15 K (Hartree): -419.167882
Free energy at 298.15 K (Hartree): -419.214768
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1796.550736892
Atomization energy at 298.15 K (kcal/mol): -1807.271728157
Atomization enthalpy at 298.15 K (kcal/mol): -1817.940636175
Atomization free energy at 298.15 K (kcal/mol): -1669.34336743