Molecule SMILES: CC1C(C)C1NC=O
Rotational constants A, B, C (GHz): 3.33573, 1.4885, 1.26694
Dipole moment mu (Debye): 3.5846
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1037.1152
Zero-point vibrational energy (Hartree): 0.164575
Internal energy at 0 K (Hartree): -365.079216
Internal energy at 298.15 K (Hartree): -365.070061
Enthalpy at 298.15 K (Hartree): -365.069117
Free energy at 298.15 K (Hartree): -365.113206
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1786.606601769
Atomization energy at 298.15 K (kcal/mol): -1797.7480240641
Atomization enthalpy at 298.15 K (kcal/mol): -1808.417559591
Atomization free energy at 298.15 K (kcal/mol): -1660.8142651021