Molecule SMILES: C1CC1COCCC#N
Rotational constants A, B, C (GHz): 8.19924, 0.50514, 0.49372
Dipole moment mu (Debye): 4.0725
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 2178.5614
Zero-point vibrational energy (Hartree): 0.169893
Internal energy at 0 K (Hartree): -403.141709
Internal energy at 298.15 K (Hartree): -403.131803
Enthalpy at 298.15 K (Hartree): -403.130859
Free energy at 298.15 K (Hartree): -403.178287
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1921.973470758
Atomization energy at 298.15 K (kcal/mol): -1933.532814047
Atomization enthalpy at 298.15 K (kcal/mol): -1944.79471807
Atomization free energy at 298.15 K (kcal/mol): -1788.678008978