Molecule SMILES: CC1NC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.04629, 1.74471, 1.54419
Dipole moment mu (Debye): 0.8016
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 936.375
Zero-point vibrational energy (Hartree): 0.146958
Internal energy at 0 K (Hartree): -401.770905
Internal energy at 298.15 K (Hartree): -401.763694
Enthalpy at 298.15 K (Hartree): -401.762749
Free energy at 298.15 K (Hartree): -401.80205
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1689.6332434361
Atomization energy at 298.15 K (kcal/mol): -1701.106617992
Atomization enthalpy at 298.15 K (kcal/mol): -1711.181902496
Atomization free energy at 298.15 K (kcal/mol): -1566.299487031