Molecule SMILES: CC1OCC1CN1CC1
Rotational constants A, B, C (GHz): 3.45202, 0.92944, 0.80449
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1489.7968
Zero-point vibrational energy (Hartree): 0.193766
Internal energy at 0 K (Hartree): -404.29473
Internal energy at 298.15 K (Hartree): -404.285316
Enthalpy at 298.15 K (Hartree): -404.284372
Free energy at 298.15 K (Hartree): -404.330088
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -2017.6529055331
Atomization energy at 298.15 K (kcal/mol): -2031.2980887381
Atomization enthalpy at 298.15 K (kcal/mol): -2043.745984771
Atomization free energy at 298.15 K (kcal/mol): -1870.220921001