Molecule SMILES: CCCn1ccc(c1)O
Rotational constants A, B, C (GHz): 4.60047, 0.78584, 0.71456
Dipole moment mu (Debye): 1.834
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1626.4149
Zero-point vibrational energy (Hartree): 0.170877
Internal energy at 0 K (Hartree): -403.182319
Internal energy at 298.15 K (Hartree): -403.172779
Enthalpy at 298.15 K (Hartree): -403.171835
Free energy at 298.15 K (Hartree): -403.217496
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1947.456611248
Atomization energy at 298.15 K (kcal/mol): -1959.2456228311
Atomization enthalpy at 298.15 K (kcal/mol): -1970.507526854
Atomization free energy at 298.15 K (kcal/mol): -1813.282009359