Molecule SMILES: CC1C2C=C(CO)CN12
Rotational constants A, B, C (GHz): 3.27203, 1.0797, 1.0546
Dipole moment mu (Debye): 2.2587
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1255.2236
Zero-point vibrational energy (Hartree): 0.170957
Internal energy at 0 K (Hartree): -403.12283
Internal energy at 298.15 K (Hartree): -403.113991
Enthalpy at 298.15 K (Hartree): -403.113047
Free energy at 298.15 K (Hartree): -403.15638
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1910.1267283471
Atomization energy at 298.15 K (kcal/mol): -1922.3556237391
Atomization enthalpy at 298.15 K (kcal/mol): -1933.617527762
Atomization free energy at 298.15 K (kcal/mol): -1774.9311693151