Molecule SMILES: CC1CCOCC1C#N
Rotational constants A, B, C (GHz): 2.03359, 1.64894, 1.1792
Dipole moment mu (Debye): 4.5113
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1136.4379
Zero-point vibrational energy (Hartree): 0.172548
Internal energy at 0 K (Hartree): -403.179571
Internal energy at 298.15 K (Hartree): -403.170988
Enthalpy at 298.15 K (Hartree): -403.170043
Free energy at 298.15 K (Hartree): -403.212594
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1945.7322165161
Atomization energy at 298.15 K (kcal/mol): -1958.1217542121
Atomization enthalpy at 298.15 K (kcal/mol): -1969.383030726
Atomization free energy at 298.15 K (kcal/mol): -1810.2059602411