Molecule SMILES: Cc1c(cccn1)OC
Rotational constants A, B, C (GHz): 2.56971, 1.57541, 0.98873
Dipole moment mu (Debye): 3.1781
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1185.6037
Zero-point vibrational energy (Hartree): 0.148511
Internal energy at 0 K (Hartree): -402.008269
Internal energy at 298.15 K (Hartree): -401.999851
Enthalpy at 298.15 K (Hartree): -401.998907
Free energy at 298.15 K (Hartree): -402.041384
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1838.5812897121
Atomization energy at 298.15 K (kcal/mol): -1849.297260905
Atomization enthalpy at 298.15 K (kcal/mol): -1859.373172918
Atomization free energy at 298.15 K (kcal/mol): -1716.4837260371