Molecule SMILES: CC1N(C)C1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.33737, 1.21205, 1.12349
Dipole moment mu (Debye): 3.0018
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1275.7918
Zero-point vibrational energy (Hartree): 0.1901
Internal energy at 0 K (Hartree): -404.347017
Internal energy at 298.15 K (Hartree): -404.335875
Enthalpy at 298.15 K (Hartree): -404.334931
Free energy at 298.15 K (Hartree): -404.383444
Heat capacity at 298.15 K (cal/mol K): 39.608
Atomization energy at 0 K (kcal/mol): -2050.463468616
Atomization energy at 298.15 K (kcal/mol): -2063.024316269
Atomization enthalpy at 298.15 K (kcal/mol): -2075.472212302
Atomization free energy at 298.15 K (kcal/mol): -1903.702291205