Molecule SMILES: CC1(C)C2CN2C1CO
Rotational constants A, B, C (GHz): 2.33776, 1.34709, 1.15267
Dipole moment mu (Debye): 2.5306
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1208.1408
Zero-point vibrational energy (Hartree): 0.193357
Internal energy at 0 K (Hartree): -404.29992
Internal energy at 298.15 K (Hartree): -404.290424
Enthalpy at 298.15 K (Hartree): -404.28948
Free energy at 298.15 K (Hartree): -404.333657
Heat capacity at 298.15 K (cal/mol K): 36.656
Atomization energy at 0 K (kcal/mol): -2020.909677243
Atomization energy at 298.15 K (kcal/mol): -2034.50340471
Atomization enthalpy at 298.15 K (kcal/mol): -2046.951300743
Atomization free energy at 298.15 K (kcal/mol): -1872.4605006221