Molecule SMILES: CCCn1cc(nn1)O
Rotational constants A, B, C (GHz): 5.27195, 0.79059, 0.73005
Dipole moment mu (Debye): 3.2837
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1567.233
Zero-point vibrational energy (Hartree): 0.148208
Internal energy at 0 K (Hartree): -435.273273
Internal energy at 298.15 K (Hartree): -435.264387
Enthalpy at 298.15 K (Hartree): -435.263443
Free energy at 298.15 K (Hartree): -435.308018
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1707.3227221461
Atomization energy at 298.15 K (kcal/mol): -1717.7437641091
Atomization enthalpy at 298.15 K (kcal/mol): -1727.819676122
Atomization free energy at 298.15 K (kcal/mol): -1585.631784303