Molecule SMILES: C1CC1c2[nH]nc(n2)O
Rotational constants A, B, C (GHz): 4.23421, 1.07516, 0.91942
Dipole moment mu (Debye): 3.6539
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1244.4932
Zero-point vibrational energy (Hartree): 0.126874
Internal energy at 0 K (Hartree): -434.088676
Internal energy at 298.15 K (Hartree): -434.080997
Enthalpy at 298.15 K (Hartree): -434.080053
Free energy at 298.15 K (Hartree): -434.121399
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1591.829063187
Atomization energy at 298.15 K (kcal/mol): -1601.230403025
Atomization enthalpy at 298.15 K (kcal/mol): -1610.120323028
Atomization free energy at 298.15 K (kcal/mol): -1482.240263918