Molecule SMILES: Cc1c(cn2c1CC2)O
Rotational constants A, B, C (GHz): 3.05847, 1.45786, 1.01266
Dipole moment mu (Debye): 2.0668
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1162.1669
Zero-point vibrational energy (Hartree): 0.148038
Internal energy at 0 K (Hartree): -401.949411
Internal energy at 298.15 K (Hartree): -401.94073
Enthalpy at 298.15 K (Hartree): -401.939786
Free energy at 298.15 K (Hartree): -401.982837
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1801.64736499
Atomization energy at 298.15 K (kcal/mol): -1812.198301316
Atomization enthalpy at 298.15 K (kcal/mol): -1822.274213329
Atomization free energy at 298.15 K (kcal/mol): -1679.7449566141