Molecule SMILES: CC1NC(=O)CC1CO
Rotational constants A, B, C (GHz): 2.45916, 1.21107, 0.89134
Dipole moment mu (Debye): 4.9931
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1317.4805
Zero-point vibrational energy (Hartree): 0.171521
Internal energy at 0 K (Hartree): -440.331693
Internal energy at 298.15 K (Hartree): -440.322423
Enthalpy at 298.15 K (Hartree): -440.321479
Free energy at 298.15 K (Hartree): -440.365815
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -1904.514287851
Atomization energy at 298.15 K (kcal/mol): -1916.472099355
Atomization enthalpy at 298.15 K (kcal/mol): -1927.734003378
Atomization free energy at 298.15 K (kcal/mol): -1769.421640295