Molecule SMILES: CCc1cnc(o1)C
Rotational constants A, B, C (GHz): 4.59854, 1.39125, 1.14477
Dipole moment mu (Debye): 1.7932
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1078.0571
Zero-point vibrational energy (Hartree): 0.142339
Internal energy at 0 K (Hartree): -363.917206
Internal energy at 298.15 K (Hartree): -363.90907
Enthalpy at 298.15 K (Hartree): -363.908125
Free energy at 298.15 K (Hartree): -363.950241
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1685.286488593
Atomization energy at 298.15 K (kcal/mol): -1695.290237071
Atomization enthalpy at 298.15 K (kcal/mol): -1704.773153079
Atomization free energy at 298.15 K (kcal/mol): -1572.2658426031