Molecule SMILES: CN(C=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.17139, 1.01135, 0.95365
Dipole moment mu (Debye): 5.1083
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1322.8718
Zero-point vibrational energy (Hartree): 0.17041
Internal energy at 0 K (Hartree): -440.290141
Internal energy at 298.15 K (Hartree): -440.280573
Enthalpy at 298.15 K (Hartree): -440.279629
Free energy at 298.15 K (Hartree): -440.324955
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -1878.4400338831
Atomization energy at 298.15 K (kcal/mol): -1890.210847705
Atomization enthalpy at 298.15 K (kcal/mol): -1901.472751728
Atomization free energy at 298.15 K (kcal/mol): -1743.781622555