Molecule SMILES: OC1C2CCC1C21CN1
Rotational constants A, B, C (GHz): 3.08305, 1.47273, 1.29105
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1051.4013
Zero-point vibrational energy (Hartree): 0.173242
Internal energy at 0 K (Hartree): -403.105223
Internal energy at 298.15 K (Hartree): -403.097485
Enthalpy at 298.15 K (Hartree): -403.096541
Free energy at 298.15 K (Hartree): -403.136965
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1899.0781773841
Atomization energy at 298.15 K (kcal/mol): -1911.997960185
Atomization enthalpy at 298.15 K (kcal/mol): -1923.259864208
Atomization free energy at 298.15 K (kcal/mol): -1762.74808208