Molecule SMILES: C1C2CC3C4OC4C1N23
Rotational constants A, B, C (GHz): 2.87186, 2.17794, 1.76217
Dipole moment mu (Debye): 0.2872
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 840.1063
Zero-point vibrational energy (Hartree): 0.151239
Internal energy at 0 K (Hartree): -401.89301
Internal energy at 298.15 K (Hartree): -401.887003
Enthalpy at 298.15 K (Hartree): -401.886059
Free energy at 298.15 K (Hartree): -401.923036
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1766.2552298811
Atomization energy at 298.15 K (kcal/mol): -1778.4841252731
Atomization enthalpy at 298.15 K (kcal/mol): -1788.560037286
Atomization free energy at 298.15 K (kcal/mol): -1642.2192909051