Molecule SMILES: c1c(c2n(n1)CC2)O
Rotational constants A, B, C (GHz): 4.08127, 2.0761, 1.40065
Dipole moment mu (Debye): 1.5887
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 834.1095
Zero-point vibrational energy (Hartree): 0.109403
Internal energy at 0 K (Hartree): -378.693802
Internal energy at 298.15 K (Hartree): -378.687145
Enthalpy at 298.15 K (Hartree): -378.686201
Free energy at 298.15 K (Hartree): -378.724907
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1396.8369165271
Atomization energy at 298.15 K (kcal/mol): -1405.102465075
Atomization enthalpy at 298.15 K (kcal/mol): -1412.807020577
Atomization free energy at 298.15 K (kcal/mol): -1302.353513906