Molecule SMILES: CCC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.46905, 1.47147, 1.09381
Dipole moment mu (Debye): 3.4059
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1141.4571
Zero-point vibrational energy (Hartree): 0.147275
Internal energy at 0 K (Hartree): -401.918574
Internal energy at 298.15 K (Hartree): -401.910001
Enthalpy at 298.15 K (Hartree): -401.909057
Free energy at 298.15 K (Hartree): -401.952017
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1782.296869957
Atomization energy at 298.15 K (kcal/mol): -1792.9155772551
Atomization enthalpy at 298.15 K (kcal/mol): -1802.991489268
Atomization free energy at 298.15 K (kcal/mol): -1660.405129234