Molecule SMILES: OC1COCCC1C#N
Rotational constants A, B, C (GHz): 2.08058, 1.66438, 1.2024
Dipole moment mu (Debye): 3.9275
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1080.2577
Zero-point vibrational energy (Hartree): 0.149037
Internal energy at 0 K (Hartree): -439.101632
Internal energy at 298.15 K (Hartree): -439.093263
Enthalpy at 298.15 K (Hartree): -439.092318
Free energy at 298.15 K (Hartree): -439.134449
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1760.4915597161
Atomization energy at 298.15 K (kcal/mol): -1771.237651341
Atomization enthalpy at 298.15 K (kcal/mol): -1781.312935845
Atomization free energy at 298.15 K (kcal/mol): -1637.9509746871