Molecule SMILES: CCCc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.20731, 0.98241, 0.79573
Dipole moment mu (Debye): 3.4278
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1444.6781
Zero-point vibrational energy (Hartree): 0.148331
Internal energy at 0 K (Hartree): -435.276359
Internal energy at 298.15 K (Hartree): -435.267337
Enthalpy at 298.15 K (Hartree): -435.266393
Free energy at 298.15 K (Hartree): -435.31137
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1709.2592149201
Atomization energy at 298.15 K (kcal/mol): -1719.5949156591
Atomization enthalpy at 298.15 K (kcal/mol): -1729.670827672
Atomization free energy at 298.15 K (kcal/mol): -1587.7351944711