Molecule SMILES: Cn1cc(nc1CO)O
Rotational constants A, B, C (GHz): 3.09482, 1.19844, 0.91344
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1247.3386
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -455.178781
Internal energy at 298.15 K (Hartree): -455.169868
Enthalpy at 298.15 K (Hartree): -455.168924
Free energy at 298.15 K (Hartree): -455.212433
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1660.299080213
Atomization energy at 298.15 K (kcal/mol): -1669.814626689
Atomization enthalpy at 298.15 K (kcal/mol): -1679.297542697
Atomization free energy at 298.15 K (kcal/mol): -1544.659839166