Molecule SMILES: CCC1C2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.43331, 1.67048, 1.2705
Dipole moment mu (Debye): 4.2404
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1053.066
Zero-point vibrational energy (Hartree): 0.14844
Internal energy at 0 K (Hartree): -401.962874
Internal energy at 298.15 K (Hartree): -401.954926
Enthalpy at 298.15 K (Hartree): -401.953982
Free energy at 298.15 K (Hartree): -401.995411
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1810.0955186571
Atomization energy at 298.15 K (kcal/mol): -1821.1064190801
Atomization enthalpy at 298.15 K (kcal/mol): -1831.182331093
Atomization free energy at 298.15 K (kcal/mol): -1687.6352547801