Molecule SMILES: CCC1C2C(O)C(C)N12
Rotational constants A, B, C (GHz): 2.17006, 1.37769, 1.29132
Dipole moment mu (Debye): 1.9015
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1179.6152
Zero-point vibrational energy (Hartree): 0.19343
Internal energy at 0 K (Hartree): -404.298675
Internal energy at 298.15 K (Hartree): -404.289004
Enthalpy at 298.15 K (Hartree): -404.28806
Free energy at 298.15 K (Hartree): -404.332684
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -2020.1284285381
Atomization energy at 298.15 K (kcal/mol): -2033.61234193
Atomization enthalpy at 298.15 K (kcal/mol): -2046.060237963
Atomization free energy at 298.15 K (kcal/mol): -1871.849934365