Molecule SMILES: C1CC2COCC3C1N23
Rotational constants A, B, C (GHz): 2.49228, 2.05371, 1.64317
Dipole moment mu (Debye): 0.4379
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 922.7674
Zero-point vibrational energy (Hartree): 0.175496
Internal energy at 0 K (Hartree): -403.13426
Internal energy at 298.15 K (Hartree): -403.127463
Enthalpy at 298.15 K (Hartree): -403.126519
Free energy at 298.15 K (Hartree): -403.165212
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1917.2991562171
Atomization energy at 298.15 K (kcal/mol): -1930.809424987
Atomization enthalpy at 298.15 K (kcal/mol): -1942.07132901
Atomization free energy at 298.15 K (kcal/mol): -1780.473328803