Molecule SMILES: CC12CC1(C)N=COC2
Rotational constants A, B, C (GHz): 2.3808, 1.82787, 1.25855
Dipole moment mu (Debye): 2.0265
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1061.6087
Zero-point vibrational energy (Hartree): 0.171107
Internal energy at 0 K (Hartree): -403.157639
Internal energy at 298.15 K (Hartree): -403.149018
Enthalpy at 298.15 K (Hartree): -403.148074
Free energy at 298.15 K (Hartree): -403.190285
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1931.9696891281
Atomization energy at 298.15 K (kcal/mol): -1944.3353814821
Atomization enthalpy at 298.15 K (kcal/mol): -1955.597285505
Atomization free energy at 298.15 K (kcal/mol): -1796.2068619601