Molecule SMILES: OCC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.18467, 1.66773, 1.1392
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1127.2979
Zero-point vibrational energy (Hartree): 0.171709
Internal energy at 0 K (Hartree): -403.079393
Internal energy at 298.15 K (Hartree): -403.07098
Enthalpy at 298.15 K (Hartree): -403.070035
Free energy at 298.15 K (Hartree): -403.112254
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1882.869619914
Atomization energy at 298.15 K (kcal/mol): -1895.3658341401
Atomization enthalpy at 298.15 K (kcal/mol): -1906.627110654
Atomization free energy at 298.15 K (kcal/mol): -1747.2417071811