Molecule SMILES: CC1C2(C)NC2C11CO1
Rotational constants A, B, C (GHz): 2.66838, 1.41548, 1.20117
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1138.0964
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -403.087088
Internal energy at 298.15 K (Hartree): -403.078249
Enthalpy at 298.15 K (Hartree): -403.077304
Free energy at 298.15 K (Hartree): -403.120121
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1887.698301669
Atomization energy at 298.15 K (kcal/mol): -1899.9271970611
Atomization enthalpy at 298.15 K (kcal/mol): -1911.188473575
Atomization free energy at 298.15 K (kcal/mol): -1752.178320484