Molecule SMILES: CCC(C)OC(=O)C#N
Rotational constants A, B, C (GHz): 2.50048, 1.00104, 0.83005
Dipole moment mu (Debye): 4.5595
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.3122
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1439.8504
Zero-point vibrational energy (Hartree): 0.144986
Internal energy at 0 K (Hartree): -439.132112
Internal energy at 298.15 K (Hartree): -439.121999
Enthalpy at 298.15 K (Hartree): -439.121055
Free energy at 298.15 K (Hartree): -439.16807
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -1779.6180340361
Atomization energy at 298.15 K (kcal/mol): -1789.269749965
Atomization enthalpy at 298.15 K (kcal/mol): -1799.3456619781
Atomization free energy at 298.15 K (kcal/mol): -1659.048454776