Molecule SMILES: c1c(c2n(n1)CCC2)O
Rotational constants A, B, C (GHz): 3.15063, 1.56313, 1.07102
Dipole moment mu (Debye): 4.1408
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1085.0733
Zero-point vibrational energy (Hartree): 0.139448
Internal energy at 0 K (Hartree): -418.032339
Internal energy at 298.15 K (Hartree): -418.024824
Enthalpy at 298.15 K (Hartree): -418.02388
Free energy at 298.15 K (Hartree): -418.064364
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1705.081259998
Atomization energy at 298.15 K (kcal/mol): -1715.4746915651
Atomization enthalpy at 298.15 K (kcal/mol): -1724.957607573
Atomization free energy at 298.15 K (kcal/mol): -1588.67708548