Molecule SMILES: CC1C2N1CC2(O)CO
Rotational constants A, B, C (GHz): 2.72378, 1.32282, 1.08946
Dipole moment mu (Debye): 3.857
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1178.1251
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -440.223699
Internal energy at 298.15 K (Hartree): -440.214535
Enthalpy at 298.15 K (Hartree): -440.213591
Free energy at 298.15 K (Hartree): -440.257179
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1836.7470809051
Atomization energy at 298.15 K (kcal/mol): -1848.7714083631
Atomization enthalpy at 298.15 K (kcal/mol): -1860.033312386
Atomization free energy at 298.15 K (kcal/mol): -1701.251572571