Molecule SMILES: Cc1cocc1N(C)C
Rotational constants A, B, C (GHz): 2.47416, 1.45462, 0.98909
Dipole moment mu (Debye): 1.2897
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1237.6061
Zero-point vibrational energy (Hartree): 0.170605
Internal energy at 0 K (Hartree): -403.16378
Internal energy at 298.15 K (Hartree): -403.154488
Enthalpy at 298.15 K (Hartree): -403.153544
Free energy at 298.15 K (Hartree): -403.197687
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1935.823221897
Atomization energy at 298.15 K (kcal/mol): -1947.7678557121
Atomization enthalpy at 298.15 K (kcal/mol): -1959.029759735
Atomization free energy at 298.15 K (kcal/mol): -1800.851683578