Molecule SMILES: CCC(CC#N)OC
Rotational constants A, B, C (GHz): 3.40235, 1.25715, 0.98453
Dipole moment mu (Debye): 3.4663
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1206.7002
Zero-point vibrational energy (Hartree): 0.163392
Internal energy at 0 K (Hartree): -365.075673
Internal energy at 298.15 K (Hartree): -365.065877
Enthalpy at 298.15 K (Hartree): -365.064932
Free energy at 298.15 K (Hartree): -365.110961
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1784.383337382
Atomization energy at 298.15 K (kcal/mol): -1795.1225264081
Atomization enthalpy at 298.15 K (kcal/mol): -1805.791434426
Atomization free energy at 298.15 K (kcal/mol): -1659.405507397