Molecule SMILES: Cc1cnc(o1)C2CC2
Rotational constants A, B, C (GHz): 5.22473, 0.97335, 0.88188
Dipole moment mu (Debye): 1.4822
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1356.0345
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -401.983986
Internal energy at 298.15 K (Hartree): -401.975695
Enthalpy at 298.15 K (Hartree): -401.97475
Free energy at 298.15 K (Hartree): -402.017692
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1823.343488665
Atomization energy at 298.15 K (kcal/mol): -1834.139153501
Atomization enthalpy at 298.15 K (kcal/mol): -1844.214438005
Atomization free energy at 298.15 K (kcal/mol): -1701.616782809