Molecule SMILES: CC(=O)N1CC1(C)C
Rotational constants A, B, C (GHz): 3.47753, 1.51169, 1.32899
Dipole moment mu (Debye): 3.1744
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1029.6492
Zero-point vibrational energy (Hartree): 0.162607
Internal energy at 0 K (Hartree): -365.080876
Internal energy at 298.15 K (Hartree): -365.07149
Enthalpy at 298.15 K (Hartree): -365.070546
Free energy at 298.15 K (Hartree): -365.114835
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1787.648266709
Atomization energy at 298.15 K (kcal/mol): -1798.644734425
Atomization enthalpy at 298.15 K (kcal/mol): -1809.314269952
Atomization free energy at 298.15 K (kcal/mol): -1661.8364772631