Molecule SMILES: C1CC1C1OCC11CN1
Rotational constants A, B, C (GHz): 3.08044, 1.2659, 1.08151
Dipole moment mu (Debye): 1.8631
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1188.2889
Zero-point vibrational energy (Hartree): 0.171437
Internal energy at 0 K (Hartree): -403.081671
Internal energy at 298.15 K (Hartree): -403.073295
Enthalpy at 298.15 K (Hartree): -403.072351
Free energy at 298.15 K (Hartree): -403.115143
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1884.299085416
Atomization energy at 298.15 K (kcal/mol): -1896.818517475
Atomization enthalpy at 298.15 K (kcal/mol): -1908.080421498
Atomization free energy at 298.15 K (kcal/mol): -1749.054580682