Molecule SMILES: CC1(C)C2N1CC2(C)O
Rotational constants A, B, C (GHz): 2.9332, 1.29497, 1.15407
Dipole moment mu (Debye): 1.7115
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1201.6836
Zero-point vibrational energy (Hartree): 0.192013
Internal energy at 0 K (Hartree): -404.311983
Internal energy at 298.15 K (Hartree): -404.302329
Enthalpy at 298.15 K (Hartree): -404.301385
Free energy at 298.15 K (Hartree): -404.345301
Heat capacity at 298.15 K (cal/mol K): 37.954
Atomization energy at 0 K (kcal/mol): -2028.47931831
Atomization energy at 298.15 K (kcal/mol): -2041.973899355
Atomization enthalpy at 298.15 K (kcal/mol): -2054.421795388
Atomization free energy at 298.15 K (kcal/mol): -1879.767215418