Molecule SMILES: CC1CN2C3COC1C23
Rotational constants A, B, C (GHz): 2.83438, 1.81051, 1.47444
Dipole moment mu (Debye): 0.2708
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 970.3595
Zero-point vibrational energy (Hartree): 0.173943
Internal energy at 0 K (Hartree): -403.135484
Internal energy at 298.15 K (Hartree): -403.128261
Enthalpy at 298.15 K (Hartree): -403.127317
Free energy at 298.15 K (Hartree): -403.166923
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1918.0672272331
Atomization energy at 298.15 K (kcal/mol): -1931.3101771691
Atomization enthalpy at 298.15 K (kcal/mol): -1942.572081192
Atomization free energy at 298.15 K (kcal/mol): -1781.546996702