Molecule SMILES: CCCn1ccc(n1)O
Rotational constants A, B, C (GHz): 4.31149, 0.8434, 0.74542
Dipole moment mu (Debye): 2.35
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1550.7677
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -419.238319
Internal energy at 298.15 K (Hartree): -419.229337
Enthalpy at 298.15 K (Hartree): -419.228393
Free energy at 298.15 K (Hartree): -419.272968
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1833.992943904
Atomization energy at 298.15 K (kcal/mol): -1845.2429252561
Atomization enthalpy at 298.15 K (kcal/mol): -1855.911833274
Atomization free energy at 298.15 K (kcal/mol): -1705.86439123