Molecule SMILES: CCOC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.37347, 1.18352, 1.04862
Dipole moment mu (Debye): 2.2264
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1234.2806
Zero-point vibrational energy (Hartree): 0.169922
Internal energy at 0 K (Hartree): -403.037175
Internal energy at 298.15 K (Hartree): -403.028567
Enthalpy at 298.15 K (Hartree): -403.027623
Free energy at 298.15 K (Hartree): -403.071259
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1856.3774449521
Atomization energy at 298.15 K (kcal/mol): -1868.751294923
Atomization enthalpy at 298.15 K (kcal/mol): -1880.013198946
Atomization free energy at 298.15 K (kcal/mol): -1721.516975726