Molecule SMILES: CC1OC11CCC11CN1
Rotational constants A, B, C (GHz): 2.8594, 1.33735, 1.10998
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1182.2879
Zero-point vibrational energy (Hartree): 0.170136
Internal energy at 0 K (Hartree): -403.096557
Internal energy at 298.15 K (Hartree): -403.087798
Enthalpy at 298.15 K (Hartree): -403.086853
Free energy at 298.15 K (Hartree): -403.130077
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1893.6401843901
Atomization energy at 298.15 K (kcal/mol): -1905.9192805021
Atomization enthalpy at 298.15 K (kcal/mol): -1917.180557016
Atomization free energy at 298.15 K (kcal/mol): -1758.4258000881