Molecule SMILES: c1cn2c(c1O)CC2
Rotational constants A, B, C (GHz): 3.93917, 2.06956, 1.38063
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 857.1815
Zero-point vibrational energy (Hartree): 0.120425
Internal energy at 0 K (Hartree): -362.654437
Internal energy at 298.15 K (Hartree): -362.647394
Enthalpy at 298.15 K (Hartree): -362.64645
Free energy at 298.15 K (Hartree): -362.68696
Heat capacity at 298.15 K (cal/mol K): 26.065
Atomization energy at 0 K (kcal/mol): -1520.739196086
Atomization energy at 298.15 K (kcal/mol): -1529.6517064131
Atomization enthalpy at 298.15 K (kcal/mol): -1537.94925792
Atomization free energy at 298.15 K (kcal/mol): -1420.7682272601