Molecule SMILES: C1Cn2c1c(nn2)CO
Rotational constants A, B, C (GHz): 4.02423, 1.18827, 0.9509
Dipole moment mu (Debye): 5.552
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1196.5716
Zero-point vibrational energy (Hartree): 0.126085
Internal energy at 0 K (Hartree): -434.020697
Internal energy at 298.15 K (Hartree): -434.012875
Enthalpy at 298.15 K (Hartree): -434.011931
Free energy at 298.15 K (Hartree): -434.054574
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1549.1716288761
Atomization energy at 298.15 K (kcal/mol): -1558.483234927
Atomization enthalpy at 298.15 K (kcal/mol): -1567.37315493
Atomization free energy at 298.15 K (kcal/mol): -1440.3069749931