Molecule SMILES: CCN1C(C)C1(C)C=O
Rotational constants A, B, C (GHz): 1.92989, 1.30578, 0.98979
Dipole moment mu (Debye): 3.3207
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1342.0399
Zero-point vibrational energy (Hartree): 0.19055
Internal energy at 0 K (Hartree): -404.339971
Internal energy at 298.15 K (Hartree): -404.329099
Enthalpy at 298.15 K (Hartree): -404.328155
Free energy at 298.15 K (Hartree): -404.376141
Heat capacity at 298.15 K (cal/mol K): 38.776
Atomization energy at 0 K (kcal/mol): -2046.042040202
Atomization energy at 298.15 K (kcal/mol): -2058.772315285
Atomization enthalpy at 298.15 K (kcal/mol): -2071.220211318
Atomization free energy at 298.15 K (kcal/mol): -1899.1195929781