Molecule SMILES: CC1(CC2CC12)NC=O
Rotational constants A, B, C (GHz): 3.45218, 1.17238, 1.11348
Dipole moment mu (Debye): 3.6527
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1179.5928
Zero-point vibrational energy (Hartree): 0.170709
Internal energy at 0 K (Hartree): -403.146766
Internal energy at 298.15 K (Hartree): -403.137962
Enthalpy at 298.15 K (Hartree): -403.137018
Free energy at 298.15 K (Hartree): -403.180041
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1925.1467837711
Atomization energy at 298.15 K (kcal/mol): -1937.3976419781
Atomization enthalpy at 298.15 K (kcal/mol): -1948.659546001
Atomization free energy at 298.15 K (kcal/mol): -1789.7786597641