Molecule SMILES: CN1C2CC1C2(O)CO
Rotational constants A, B, C (GHz): 2.92919, 1.37141, 1.09771
Dipole moment mu (Debye): 3.1518
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1157.9629
Zero-point vibrational energy (Hartree): 0.169701
Internal energy at 0 K (Hartree): -440.18467
Internal energy at 298.15 K (Hartree): -440.175658
Enthalpy at 298.15 K (Hartree): -440.174713
Free energy at 298.15 K (Hartree): -440.218171
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1812.256032144
Atomization energy at 298.15 K (kcal/mol): -1824.3757409701
Atomization enthalpy at 298.15 K (kcal/mol): -1835.637017484
Atomization free energy at 298.15 K (kcal/mol): -1676.773701499