Molecule SMILES: CC12CC1(O)C(=O)CN2
Rotational constants A, B, C (GHz): 2.41931, 1.74297, 1.24489
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1039.4118
Zero-point vibrational energy (Hartree): 0.14701
Internal energy at 0 K (Hartree): -439.08874
Internal energy at 298.15 K (Hartree): -439.080151
Enthalpy at 298.15 K (Hartree): -439.079206
Free energy at 298.15 K (Hartree): -439.121533
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1752.401713688
Atomization energy at 298.15 K (kcal/mol): -1763.009753333
Atomization enthalpy at 298.15 K (kcal/mol): -1773.0850378371
Atomization free energy at 298.15 K (kcal/mol): -1629.846068443