Molecule SMILES: CC1NC(=O)C1O
Rotational constants A, B, C (GHz): 4.07184, 2.54646, 1.81395
Dipole moment mu (Debye): 2.7306
Isotropic polarizability alpha (Bohr^3): 54.2
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 701.4617
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -361.731388
Internal energy at 298.15 K (Hartree): -361.724011
Enthalpy at 298.15 K (Hartree): -361.723067
Free energy at 298.15 K (Hartree): -361.762805
Heat capacity at 298.15 K (cal/mol K): 26.068
Atomization energy at 0 K (kcal/mol): -1336.19883933
Atomization energy at 298.15 K (kcal/mol): -1344.011953889
Atomization enthalpy at 298.15 K (kcal/mol): -1351.7171369
Atomization free energy at 298.15 K (kcal/mol): -1244.404940283