Molecule SMILES: CC12CC(C)(C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.77014, 1.60536, 1.22174
Dipole moment mu (Debye): 3.02
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1090.9503
Zero-point vibrational energy (Hartree): 0.171007
Internal energy at 0 K (Hartree): -403.163462
Internal energy at 298.15 K (Hartree): -403.155063
Enthalpy at 298.15 K (Hartree): -403.154119
Free energy at 298.15 K (Hartree): -403.19576
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1935.6236740351
Atomization energy at 298.15 K (kcal/mol): -1948.1286733871
Atomization enthalpy at 298.15 K (kcal/mol): -1959.39057741
Atomization free energy at 298.15 K (kcal/mol): -1799.6424737351