Molecule SMILES: CCc1c(cnn1C)O
Rotational constants A, B, C (GHz): 1.91532, 1.7839, 0.99841
Dipole moment mu (Debye): 3.731
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1210.502
Zero-point vibrational energy (Hartree): 0.159004
Internal energy at 0 K (Hartree): -419.228249
Internal energy at 298.15 K (Hartree): -419.218542
Enthalpy at 298.15 K (Hartree): -419.217598
Free energy at 298.15 K (Hartree): -419.263426
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1827.6739282741
Atomization energy at 298.15 K (kcal/mol): -1838.468965601
Atomization enthalpy at 298.15 K (kcal/mol): -1849.1378736191
Atomization free energy at 298.15 K (kcal/mol): -1699.876700352