Molecule SMILES: c1c2c(n[nH]1)OCCC2
Rotational constants A, B, C (GHz): 3.4716, 1.59018, 1.1326
Dipole moment mu (Debye): 3.2092
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1040.429
Zero-point vibrational energy (Hartree): 0.140521
Internal energy at 0 K (Hartree): -418.039152
Internal energy at 298.15 K (Hartree): -418.032262
Enthalpy at 298.15 K (Hartree): -418.031317
Free energy at 298.15 K (Hartree): -418.070338
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1709.356478815
Atomization energy at 298.15 K (kcal/mol): -1720.1421035071
Atomization enthalpy at 298.15 K (kcal/mol): -1729.624392006
Atomization free energy at 298.15 K (kcal/mol): -1592.4258242461