Molecule SMILES: CCOc1cnn(n1)C
Rotational constants A, B, C (GHz): 4.71484, 0.89669, 0.76424
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1499.5522
Zero-point vibrational energy (Hartree): 0.147915
Internal energy at 0 K (Hartree): -435.271518
Internal energy at 298.15 K (Hartree): -435.262324
Enthalpy at 298.15 K (Hartree): -435.261379
Free energy at 298.15 K (Hartree): -435.306823
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1706.221443851
Atomization energy at 298.15 K (kcal/mol): -1716.449213042
Atomization enthalpy at 298.15 K (kcal/mol): -1726.524497546
Atomization free energy at 298.15 K (kcal/mol): -1584.8819110481