Molecule SMILES: c1c(c([nH]n1)C2CC2)O
Rotational constants A, B, C (GHz): 2.97804, 1.30934, 0.98029
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1193.8781
Zero-point vibrational energy (Hartree): 0.137377
Internal energy at 0 K (Hartree): -418.006674
Internal energy at 298.15 K (Hartree): -417.998295
Enthalpy at 298.15 K (Hartree): -417.997351
Free energy at 298.15 K (Hartree): -418.0405
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1688.976241513
Atomization energy at 298.15 K (kcal/mol): -1698.827505304
Atomization enthalpy at 298.15 K (kcal/mol): -1708.310421312
Atomization free energy at 298.15 K (kcal/mol): -1573.702210704