Molecule SMILES: c1c2c([nH]c1O)CCC2
Rotational constants A, B, C (GHz): 4.51422, 1.17117, 0.94916
Dipole moment mu (Debye): 0.8305
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1215.2088
Zero-point vibrational energy (Hartree): 0.150392
Internal energy at 0 K (Hartree): -401.992381
Internal energy at 298.15 K (Hartree): -401.984454
Enthalpy at 298.15 K (Hartree): -401.98351
Free energy at 298.15 K (Hartree): -402.024567
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1828.6114267201
Atomization energy at 298.15 K (kcal/mol): -1839.6355048321
Atomization enthalpy at 298.15 K (kcal/mol): -1849.711416845
Atomization free energy at 298.15 K (kcal/mol): -1705.930907184