Molecule SMILES: c1c2c(no1)OCCC2
Rotational constants A, B, C (GHz): 3.49454, 1.58208, 1.13084
Dipole moment mu (Debye): 4.9302
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1026.1483
Zero-point vibrational energy (Hartree): 0.127607
Internal energy at 0 K (Hartree): -437.889549
Internal energy at 298.15 K (Hartree): -437.882911
Enthalpy at 298.15 K (Hartree): -437.881967
Free energy at 298.15 K (Hartree): -437.920638
Heat capacity at 298.15 K (cal/mol K): 26.236
Atomization energy at 0 K (kcal/mol): -1627.750188383
Atomization energy at 298.15 K (kcal/mol): -1637.805392599
Atomization enthalpy at 298.15 K (kcal/mol): -1646.695312602
Atomization free energy at 298.15 K (kcal/mol): -1517.496229574