Molecule SMILES: CC1(O)CNC11COC1
Rotational constants A, B, C (GHz): 2.48354, 1.4254, 1.33186
Dipole moment mu (Debye): 1.3347
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1088.1182
Zero-point vibrational energy (Hartree): 0.170052
Internal energy at 0 K (Hartree): -440.238256
Internal energy at 298.15 K (Hartree): -440.229355
Enthalpy at 298.15 K (Hartree): -440.228411
Free energy at 298.15 K (Hartree): -440.271553
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1845.881729418
Atomization energy at 298.15 K (kcal/mol): -1858.0710917431
Atomization enthalpy at 298.15 K (kcal/mol): -1869.332995766
Atomization free energy at 298.15 K (kcal/mol): -1710.271386937