Molecule SMILES: CN1C2C(C1=O)C2(C)O
Rotational constants A, B, C (GHz): 2.71885, 1.35229, 1.22042
Dipole moment mu (Debye): 2.9226
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1103.5482
Zero-point vibrational energy (Hartree): 0.145561
Internal energy at 0 K (Hartree): -439.074751
Internal energy at 298.15 K (Hartree): -439.065653
Enthalpy at 298.15 K (Hartree): -439.064709
Free energy at 298.15 K (Hartree): -439.108108
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1743.623490287
Atomization energy at 298.15 K (kcal/mol): -1753.912127851
Atomization enthalpy at 298.15 K (kcal/mol): -1763.988039864
Atomization free energy at 298.15 K (kcal/mol): -1621.421760118