Molecule SMILES: CC1CCCOC1C#N
Rotational constants A, B, C (GHz): 2.00195, 1.69005, 1.20167
Dipole moment mu (Debye): 3.6015
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1128.35
Zero-point vibrational energy (Hartree): 0.172335
Internal energy at 0 K (Hartree): -403.178375
Internal energy at 298.15 K (Hartree): -403.169722
Enthalpy at 298.15 K (Hartree): -403.168778
Free energy at 298.15 K (Hartree): -403.211432
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1944.9817157521
Atomization energy at 298.15 K (kcal/mol): -1957.327327818
Atomization enthalpy at 298.15 K (kcal/mol): -1968.589231841
Atomization free energy at 298.15 K (kcal/mol): -1809.4767947831