Molecule SMILES: CC1CCOC1C1CN1
Rotational constants A, B, C (GHz): 2.88335, 1.32058, 1.09549
Dipole moment mu (Debye): 2.482
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1203.2272
Zero-point vibrational energy (Hartree): 0.195908
Internal energy at 0 K (Hartree): -404.329486
Internal energy at 298.15 K (Hartree): -404.320522
Enthalpy at 298.15 K (Hartree): -404.319578
Free energy at 298.15 K (Hartree): -404.363601
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -2039.462608337
Atomization energy at 298.15 K (kcal/mol): -2053.390170592
Atomization enthalpy at 298.15 K (kcal/mol): -2065.838066625
Atomization free energy at 298.15 K (kcal/mol): -1891.250630118