Molecule SMILES: CC1C(O)C2CC3C2N13
Rotational constants A, B, C (GHz): 2.50714, 1.89683, 1.48759
Dipole moment mu (Debye): 1.0589
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 969.1618
Zero-point vibrational energy (Hartree): 0.172623
Internal energy at 0 K (Hartree): -403.107556
Internal energy at 298.15 K (Hartree): -403.099798
Enthalpy at 298.15 K (Hartree): -403.098854
Free energy at 298.15 K (Hartree): -403.139322
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1900.5421558811
Atomization energy at 298.15 K (kcal/mol): -1913.4493885021
Atomization enthalpy at 298.15 K (kcal/mol): -1924.711292525
Atomization free energy at 298.15 K (kcal/mol): -1764.227120793