Molecule SMILES: OCC1C2CC2C2CN12
Rotational constants A, B, C (GHz): 2.90322, 1.47076, 1.17737
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1095.0111
Zero-point vibrational energy (Hartree): 0.173078
Internal energy at 0 K (Hartree): -403.100825
Internal energy at 298.15 K (Hartree): -403.093045
Enthalpy at 298.15 K (Hartree): -403.0921
Free energy at 298.15 K (Hartree): -403.132991
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1896.3183928021
Atomization energy at 298.15 K (kcal/mol): -1909.2118202251
Atomization enthalpy at 298.15 K (kcal/mol): -1920.473096739
Atomization free energy at 298.15 K (kcal/mol): -1760.254361314