Molecule SMILES: CCc1c(nn[nH]1)OC
Rotational constants A, B, C (GHz): 2.38999, 1.36003, 0.92719
Dipole moment mu (Debye): 3.2903
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1285.8517
Zero-point vibrational energy (Hartree): 0.148018
Internal energy at 0 K (Hartree): -435.264354
Internal energy at 298.15 K (Hartree): -435.25515
Enthalpy at 298.15 K (Hartree): -435.254206
Free energy at 298.15 K (Hartree): -435.299777
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1701.7259693751
Atomization energy at 298.15 K (kcal/mol): -1711.947463476
Atomization enthalpy at 298.15 K (kcal/mol): -1722.0233754891
Atomization free energy at 298.15 K (kcal/mol): -1580.460482634