Molecule SMILES: c1c(cn2c1CCC2)O
Rotational constants A, B, C (GHz): 4.5985, 1.1864, 0.96473
Dipole moment mu (Debye): 2.1929
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1198.8777
Zero-point vibrational energy (Hartree): 0.150522
Internal energy at 0 K (Hartree): -401.992886
Internal energy at 298.15 K (Hartree): -401.985158
Enthalpy at 298.15 K (Hartree): -401.984213
Free energy at 298.15 K (Hartree): -402.024941
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1828.928318765
Atomization energy at 298.15 K (kcal/mol): -1840.0772711681
Atomization enthalpy at 298.15 K (kcal/mol): -1850.152555672
Atomization free energy at 298.15 K (kcal/mol): -1706.16559555