Molecule SMILES: CC1(COCCO1)C#N
Rotational constants A, B, C (GHz): 2.33759, 1.4917, 1.38665
Dipole moment mu (Debye): 3.7507
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1053.4987
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -439.095822
Internal energy at 298.15 K (Hartree): -439.08739
Enthalpy at 298.15 K (Hartree): -439.086445
Free energy at 298.15 K (Hartree): -439.128543
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1756.8457324261
Atomization energy at 298.15 K (kcal/mol): -1767.5522909841
Atomization enthalpy at 298.15 K (kcal/mol): -1777.6275754881
Atomization free energy at 298.15 K (kcal/mol): -1634.244906533