Molecule SMILES: CN1C(=O)CC=C1CO
Rotational constants A, B, C (GHz): 3.13074, 1.21385, 0.88926
Dipole moment mu (Debye): 4.1625
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1267.3789
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -439.125461
Internal energy at 298.15 K (Hartree): -439.116097
Enthalpy at 298.15 K (Hartree): -439.115153
Free energy at 298.15 K (Hartree): -439.159907
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1775.444471677
Atomization energy at 298.15 K (kcal/mol): -1785.566191847
Atomization enthalpy at 298.15 K (kcal/mol): -1795.64210386
Atomization free energy at 298.15 K (kcal/mol): -1653.926098809