Molecule SMILES: CC1NC(=O)C11CCO1
Rotational constants A, B, C (GHz): 2.11423, 1.75431, 1.16989
Dipole moment mu (Debye): 3.9689
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1098.163
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -439.089118
Internal energy at 298.15 K (Hartree): -439.080435
Enthalpy at 298.15 K (Hartree): -439.07949
Free energy at 298.15 K (Hartree): -439.122836
Heat capacity at 298.15 K (cal/mol K): 31.793
Atomization energy at 0 K (kcal/mol): -1752.63891209
Atomization energy at 298.15 K (kcal/mol): -1763.187965889
Atomization enthalpy at 298.15 K (kcal/mol): -1773.263250393
Atomization free energy at 298.15 K (kcal/mol): -1630.66371267