Molecule SMILES: CC1(O)C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.31765, 1.69019, 1.40865
Dipole moment mu (Debye): 2.2124
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 946.0024
Zero-point vibrational energy (Hartree): 0.135233
Internal energy at 0 K (Hartree): -417.902978
Internal energy at 298.15 K (Hartree): -417.8954
Enthalpy at 298.15 K (Hartree): -417.894455
Free energy at 298.15 K (Hartree): -417.934442
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1623.9060682491
Atomization energy at 298.15 K (kcal/mol): -1634.259966749
Atomization enthalpy at 298.15 K (kcal/mol): -1643.742255248
Atomization free energy at 298.15 K (kcal/mol): -1507.1498611821