Molecule SMILES: CC12C3CC1OCCN23
Rotational constants A, B, C (GHz): 2.51375, 1.70546, 1.629
Dipole moment mu (Debye): 0.8028
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 982.6922
Zero-point vibrational energy (Hartree): 0.173069
Internal energy at 0 K (Hartree): -403.106852
Internal energy at 298.15 K (Hartree): -403.099288
Enthalpy at 298.15 K (Hartree): -403.098344
Free energy at 298.15 K (Hartree): -403.138429
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1900.1003895451
Atomization energy at 298.15 K (kcal/mol): -1913.1293589121
Atomization enthalpy at 298.15 K (kcal/mol): -1924.391262935
Atomization free energy at 298.15 K (kcal/mol): -1763.666755256