Molecule SMILES: CC12CC(C1)C2C(N)=O
Rotational constants A, B, C (GHz): 2.72889, 1.39083, 1.14667
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1149.9822
Zero-point vibrational energy (Hartree): 0.171038
Internal energy at 0 K (Hartree): -403.140734
Internal energy at 298.15 K (Hartree): -403.131822
Enthalpy at 298.15 K (Hartree): -403.130878
Free energy at 298.15 K (Hartree): -403.174759
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1921.3616494831
Atomization energy at 298.15 K (kcal/mol): -1933.5447367181
Atomization enthalpy at 298.15 K (kcal/mol): -1944.806640741
Atomization free energy at 298.15 K (kcal/mol): -1786.4641572261