Molecule SMILES: CC1(C)CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.53299, 1.46415, 1.16753
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1109.9443
Zero-point vibrational energy (Hartree): 0.146979
Internal energy at 0 K (Hartree): -439.155821
Internal energy at 298.15 K (Hartree): -439.147118
Enthalpy at 298.15 K (Hartree): -439.146174
Free energy at 298.15 K (Hartree): -439.189288
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1794.4956449171
Atomization energy at 298.15 K (kcal/mol): -1805.032148536
Atomization enthalpy at 298.15 K (kcal/mol): -1815.108060549
Atomization free energy at 298.15 K (kcal/mol): -1672.362940738