Molecule SMILES: CN1C2C=CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.03118, 1.85386, 1.74561
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 961.167
Zero-point vibrational energy (Hartree): 0.146196
Internal energy at 0 K (Hartree): -401.919936
Internal energy at 298.15 K (Hartree): -401.911491
Enthalpy at 298.15 K (Hartree): -401.910547
Free energy at 298.15 K (Hartree): -401.952536
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1783.151537215
Atomization energy at 298.15 K (kcal/mol): -1793.8505656651
Atomization enthalpy at 298.15 K (kcal/mol): -1803.926477678
Atomization free energy at 298.15 K (kcal/mol): -1660.730806405