Molecule SMILES: CCCC1(C)OC1C#N
Rotational constants A, B, C (GHz): 2.16537, 1.10121, 0.82518
Dipole moment mu (Debye): 4.0374
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1459.7481
Zero-point vibrational energy (Hartree): 0.168395
Internal energy at 0 K (Hartree): -403.154308
Internal energy at 298.15 K (Hartree): -403.144127
Enthalpy at 298.15 K (Hartree): -403.143183
Free energy at 298.15 K (Hartree): -403.190135
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1929.8794566491
Atomization energy at 298.15 K (kcal/mol): -1941.2662349631
Atomization enthalpy at 298.15 K (kcal/mol): -1952.528138986
Atomization free energy at 298.15 K (kcal/mol): -1796.1127356101