Molecule SMILES: COC1(C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.36358, 1.54895, 1.40873
Dipole moment mu (Debye): 2.9036
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1041.8355
Zero-point vibrational energy (Hartree): 0.145608
Internal energy at 0 K (Hartree): -439.051946
Internal energy at 298.15 K (Hartree): -439.042946
Enthalpy at 298.15 K (Hartree): -439.042002
Free energy at 298.15 K (Hartree): -439.085492
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1729.3131475421
Atomization energy at 298.15 K (kcal/mol): -1739.663280988
Atomization enthalpy at 298.15 K (kcal/mol): -1749.739193001
Atomization free energy at 298.15 K (kcal/mol): -1607.230016574