Molecule SMILES: CC1(C)OC11CNC1=O
Rotational constants A, B, C (GHz): 2.66704, 1.45476, 1.1071
Dipole moment mu (Debye): 4.0001
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1134.0609
Zero-point vibrational energy (Hartree): 0.145375
Internal energy at 0 K (Hartree): -439.095279
Internal energy at 298.15 K (Hartree): -439.086036
Enthalpy at 298.15 K (Hartree): -439.085091
Free energy at 298.15 K (Hartree): -439.129019
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1756.5049950391
Atomization energy at 298.15 K (kcal/mol): -1766.702643798
Atomization enthalpy at 298.15 K (kcal/mol): -1776.777928302
Atomization free energy at 298.15 K (kcal/mol): -1634.5436008171