Molecule SMILES: CCCn1cncc1O
Rotational constants A, B, C (GHz): 3.27909, 1.06067, 0.8564
Dipole moment mu (Debye): 3.3881
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1376.4952
Zero-point vibrational energy (Hartree): 0.160001
Internal energy at 0 K (Hartree): -419.244967
Internal energy at 298.15 K (Hartree): -419.235758
Enthalpy at 298.15 K (Hartree): -419.234813
Free energy at 298.15 K (Hartree): -419.279632
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1838.164623736
Atomization energy at 298.15 K (kcal/mol): -1849.272160545
Atomization enthalpy at 298.15 K (kcal/mol): -1859.940441054
Atomization free energy at 298.15 K (kcal/mol): -1710.046111206