Molecule SMILES: NC1=CC(=O)CC1CO
Rotational constants A, B, C (GHz): 3.21658, 1.14507, 0.88582
Dipole moment mu (Debye): 6.1846
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1272.2969
Zero-point vibrational energy (Hartree): 0.148654
Internal energy at 0 K (Hartree): -439.13223
Internal energy at 298.15 K (Hartree): -439.123501
Enthalpy at 298.15 K (Hartree): -439.122557
Free energy at 298.15 K (Hartree): -439.165742
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1779.692080098
Atomization energy at 298.15 K (kcal/mol): -1790.212268483
Atomization enthalpy at 298.15 K (kcal/mol): -1800.288180496
Atomization free energy at 298.15 K (kcal/mol): -1657.587613824