Molecule SMILES: C1CNC(=CC1=O)CO
Rotational constants A, B, C (GHz): 3.36348, 1.08076, 0.85087
Dipole moment mu (Debye): 4.6214
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1320.5216
Zero-point vibrational energy (Hartree): 0.149135
Internal energy at 0 K (Hartree): -439.121658
Internal energy at 298.15 K (Hartree): -439.113123
Enthalpy at 298.15 K (Hartree): -439.112179
Free energy at 298.15 K (Hartree): -439.155126
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1773.0580549501
Atomization energy at 298.15 K (kcal/mol): -1783.699980081
Atomization enthalpy at 298.15 K (kcal/mol): -1793.7758920941
Atomization free energy at 298.15 K (kcal/mol): -1650.9259782801