Molecule SMILES: CCC1OC(C#N)C1C
Rotational constants A, B, C (GHz): 2.28656, 1.20776, 1.05799
Dipole moment mu (Debye): 4.1359
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1276.4157
Zero-point vibrational energy (Hartree): 0.169824
Internal energy at 0 K (Hartree): -403.152391
Internal energy at 298.15 K (Hartree): -403.142692
Enthalpy at 298.15 K (Hartree): -403.141748
Free energy at 298.15 K (Hartree): -403.187656
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1928.6765218961
Atomization energy at 298.15 K (kcal/mol): -1940.365759548
Atomization enthalpy at 298.15 K (kcal/mol): -1951.627663571
Atomization free energy at 298.15 K (kcal/mol): -1794.557140799