Molecule SMILES: CCOc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.80965, 1.19947, 1.05347
Dipole moment mu (Debye): 0.5683
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1073.9789
Zero-point vibrational energy (Hartree): 0.108519
Internal energy at 0 K (Hartree): -412.021118
Internal energy at 298.15 K (Hartree): -412.013871
Enthalpy at 298.15 K (Hartree): -412.012926
Free energy at 298.15 K (Hartree): -412.053438
Heat capacity at 298.15 K (cal/mol K): 25.172
Atomization energy at 0 K (kcal/mol): -1304.679689769
Atomization energy at 298.15 K (kcal/mol): -1312.573752989
Atomization enthalpy at 298.15 K (kcal/mol): -1320.277680982
Atomization free energy at 298.15 K (kcal/mol): -1210.3424967451