Molecule SMILES: CC1C2C3OC3C(C)N12
Rotational constants A, B, C (GHz): 2.12911, 1.94837, 1.56736
Dipole moment mu (Debye): 0.7862
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 989.8405
Zero-point vibrational energy (Hartree): 0.171401
Internal energy at 0 K (Hartree): -403.102742
Internal energy at 298.15 K (Hartree): -403.094644
Enthalpy at 298.15 K (Hartree): -403.0937
Free energy at 298.15 K (Hartree): -403.134841
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1897.521327555
Atomization energy at 298.15 K (kcal/mol): -1910.2152071161
Atomization enthalpy at 298.15 K (kcal/mol): -1921.477111139
Atomization free energy at 298.15 K (kcal/mol): -1761.415252964