Molecule SMILES: CC1CC1(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.59627, 1.10194, 0.98116
Dipole moment mu (Debye): 3.9224
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1350.194
Zero-point vibrational energy (Hartree): 0.192097
Internal energy at 0 K (Hartree): -404.367127
Internal energy at 298.15 K (Hartree): -404.356621
Enthalpy at 298.15 K (Hartree): -404.355677
Free energy at 298.15 K (Hartree): -404.402468
Heat capacity at 298.15 K (cal/mol K): 38.188
Atomization energy at 0 K (kcal/mol): -2063.082674606
Atomization energy at 298.15 K (kcal/mol): -2076.0426179831
Atomization enthalpy at 298.15 K (kcal/mol): -2088.490514016
Atomization free energy at 298.15 K (kcal/mol): -1915.6400224211