Molecule SMILES: CC12CN1C(=O)CC2O
Rotational constants A, B, C (GHz): 2.48289, 1.64759, 1.20887
Dipole moment mu (Debye): 4.5509
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1058.7626
Zero-point vibrational energy (Hartree): 0.146902
Internal energy at 0 K (Hartree): -439.093657
Internal energy at 298.15 K (Hartree): -439.085209
Enthalpy at 298.15 K (Hartree): -439.084265
Free energy at 298.15 K (Hartree): -439.126609
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1755.4871754411
Atomization energy at 298.15 K (kcal/mol): -1766.1836938551
Atomization enthalpy at 298.15 K (kcal/mol): -1776.259605868
Atomization free energy at 298.15 K (kcal/mol): -1633.031304127