Molecule SMILES: CC1C2OC3C(C)N1C23
Rotational constants A, B, C (GHz): 2.20331, 2.11824, 1.59078
Dipole moment mu (Debye): 0.4547
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 959.6913
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -403.077162
Internal energy at 298.15 K (Hartree): -403.069365
Enthalpy at 298.15 K (Hartree): -403.068421
Free energy at 298.15 K (Hartree): -403.109072
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1881.4696473351
Atomization energy at 298.15 K (kcal/mol): -1894.352407105
Atomization enthalpy at 298.15 K (kcal/mol): -1905.614311128
Atomization free energy at 298.15 K (kcal/mol): -1745.2449735431