Molecule SMILES: CC1OC1C1C(C)N1C
Rotational constants A, B, C (GHz): 2.76515, 1.20308, 1.0876
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1260.2093
Zero-point vibrational energy (Hartree): 0.191941
Internal energy at 0 K (Hartree): -404.294772
Internal energy at 298.15 K (Hartree): -404.284682
Enthalpy at 298.15 K (Hartree): -404.283738
Free energy at 298.15 K (Hartree): -404.330151
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -2017.6792609111
Atomization energy at 298.15 K (kcal/mol): -2030.900248032
Atomization enthalpy at 298.15 K (kcal/mol): -2043.348144065
Atomization free energy at 298.15 K (kcal/mol): -1870.260454068