Molecule SMILES: CCC1OC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.36041, 1.20889, 0.97214
Dipole moment mu (Debye): 3.8993
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1256.6439
Zero-point vibrational energy (Hartree): 0.122206
Internal energy at 0 K (Hartree): -437.891502
Internal energy at 298.15 K (Hartree): -437.882523
Enthalpy at 298.15 K (Hartree): -437.881579
Free energy at 298.15 K (Hartree): -437.926188
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1628.9757134601
Atomization energy at 298.15 K (kcal/mol): -1637.561919107
Atomization enthalpy at 298.15 K (kcal/mol): -1646.45183911
Atomization free energy at 298.15 K (kcal/mol): -1520.9789045241