Molecule SMILES: CC1CN1CC1COC1
Rotational constants A, B, C (GHz): 4.03961, 0.80967, 0.75202
Dipole moment mu (Debye): 2.1085
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1587.3463
Zero-point vibrational energy (Hartree): 0.193748
Internal energy at 0 K (Hartree): -404.29086
Internal energy at 298.15 K (Hartree): -404.28133
Enthalpy at 298.15 K (Hartree): -404.280385
Free energy at 298.15 K (Hartree): -404.326625
Heat capacity at 298.15 K (cal/mol K): 34.428
Atomization energy at 0 K (kcal/mol): -2015.224445703
Atomization energy at 298.15 K (kcal/mol): -2028.7968378641
Atomization enthalpy at 298.15 K (kcal/mol): -2041.244106388
Atomization free energy at 298.15 K (kcal/mol): -1868.047857334