Molecule SMILES: c1ccn(c1)CCCO
Rotational constants A, B, C (GHz): 5.18982, 0.67367, 0.65487
Dipole moment mu (Debye): 3.1191
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1743.442
Zero-point vibrational energy (Hartree): 0.171684
Internal energy at 0 K (Hartree): -403.17478
Internal energy at 298.15 K (Hartree): -403.165457
Enthalpy at 298.15 K (Hartree): -403.164513
Free energy at 298.15 K (Hartree): -403.210657
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1942.725820897
Atomization energy at 298.15 K (kcal/mol): -1954.6510019331
Atomization enthalpy at 298.15 K (kcal/mol): -1965.912905956
Atomization free energy at 298.15 K (kcal/mol): -1808.990475308