Molecule SMILES: CCC12CC1OC2=NC
Rotational constants A, B, C (GHz): 2.30723, 1.41266, 0.97995
Dipole moment mu (Debye): 1.9728
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1278.98
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -403.123069
Internal energy at 298.15 K (Hartree): -403.113628
Enthalpy at 298.15 K (Hartree): -403.112684
Free energy at 298.15 K (Hartree): -403.15772
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1910.2767029981
Atomization energy at 298.15 K (kcal/mol): -1922.1278379721
Atomization enthalpy at 298.15 K (kcal/mol): -1933.389741995
Atomization free energy at 298.15 K (kcal/mol): -1775.772031375