Molecule SMILES: NC1=CC(=O)C(CO)C1
Rotational constants A, B, C (GHz): 3.40953, 1.12795, 0.88446
Dipole moment mu (Debye): 7.3528
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1280.6338
Zero-point vibrational energy (Hartree): 0.148768
Internal energy at 0 K (Hartree): -439.135202
Internal energy at 298.15 K (Hartree): -439.126484
Enthalpy at 298.15 K (Hartree): -439.12554
Free energy at 298.15 K (Hartree): -439.168678
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1781.557036846
Atomization energy at 298.15 K (kcal/mol): -1792.08412783
Atomization enthalpy at 298.15 K (kcal/mol): -1802.160039843
Atomization free energy at 298.15 K (kcal/mol): -1659.429980248