Molecule SMILES: c1cc(n(c1)C2CC2)O
Rotational constants A, B, C (GHz): 3.01126, 1.38006, 1.0241
Dipole moment mu (Debye): 1.1258
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1169.6914
Zero-point vibrational energy (Hartree): 0.148246
Internal energy at 0 K (Hartree): -401.958353
Internal energy at 298.15 K (Hartree): -401.949964
Enthalpy at 298.15 K (Hartree): -401.94902
Free energy at 298.15 K (Hartree): -401.992279
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1807.258550468
Atomization energy at 298.15 K (kcal/mol): -1817.992719422
Atomization enthalpy at 298.15 K (kcal/mol): -1828.068631435
Atomization free energy at 298.15 K (kcal/mol): -1685.669896592