Molecule SMILES: CCOc1nnn(n1)C
Rotational constants A, B, C (GHz): 6.73282, 0.83769, 0.7556
Dipole moment mu (Debye): 0.9855
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1510.019
Zero-point vibrational energy (Hartree): 0.136139
Internal energy at 0 K (Hartree): -451.31405
Internal energy at 298.15 K (Hartree): -451.305135
Enthalpy at 298.15 K (Hartree): -451.304191
Free energy at 298.15 K (Hartree): -451.348632
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1584.306485295
Atomization energy at 298.15 K (kcal/mol): -1593.8201492441
Atomization enthalpy at 298.15 K (kcal/mol): -1603.3030652521
Atomization free energy at 298.15 K (kcal/mol): -1468.890637452