Molecule SMILES: CC1C2C(O)C3CC3N12
Rotational constants A, B, C (GHz): 2.14741, 1.89484, 1.56555
Dipole moment mu (Debye): 1.9412
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 986.9197
Zero-point vibrational energy (Hartree): 0.172391
Internal energy at 0 K (Hartree): -403.091724
Internal energy at 298.15 K (Hartree): -403.083749
Enthalpy at 298.15 K (Hartree): -403.082805
Free energy at 298.15 K (Hartree): -403.123636
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1890.6074333931
Atomization energy at 298.15 K (kcal/mol): -1903.3784965611
Atomization enthalpy at 298.15 K (kcal/mol): -1914.640400584
Atomization free energy at 298.15 K (kcal/mol): -1754.384014619