Molecule SMILES: c1c(n2c(n1)CCC2)O
Rotational constants A, B, C (GHz): 3.07611, 1.64597, 1.09991
Dipole moment mu (Debye): 2.9386
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1062.8423
Zero-point vibrational energy (Hartree): 0.139452
Internal energy at 0 K (Hartree): -418.053987
Internal energy at 298.15 K (Hartree): -418.046507
Enthalpy at 298.15 K (Hartree): -418.045562
Free energy at 298.15 K (Hartree): -418.085895
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1718.66557483
Atomization energy at 298.15 K (kcal/mol): -1729.080969212
Atomization enthalpy at 298.15 K (kcal/mol): -1738.563257711
Atomization free energy at 298.15 K (kcal/mol): -1602.187981759