Molecule SMILES: CCc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.36339, 1.81402, 1.2773
Dipole moment mu (Debye): 1.8825
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 951.5959
Zero-point vibrational energy (Hartree): 0.13194
Internal energy at 0 K (Hartree): -379.951401
Internal energy at 298.15 K (Hartree): -379.943568
Enthalpy at 298.15 K (Hartree): -379.942624
Free energy at 298.15 K (Hartree): -379.983821
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1558.139987504
Atomization energy at 298.15 K (kcal/mol): -1567.4446909561
Atomization enthalpy at 298.15 K (kcal/mol): -1576.335238468
Atomization free energy at 298.15 K (kcal/mol): -1451.110797446