Molecule SMILES: CC1CN1CCC(C)=O
Rotational constants A, B, C (GHz): 4.01003, 0.69992, 0.62828
Dipole moment mu (Debye): 1.8853
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1834.0222
Zero-point vibrational energy (Hartree): 0.19101
Internal energy at 0 K (Hartree): -404.343258
Internal energy at 298.15 K (Hartree): -404.332531
Enthalpy at 298.15 K (Hartree): -404.331586
Free energy at 298.15 K (Hartree): -404.380807
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -2048.104662285
Atomization energy at 298.15 K (kcal/mol): -2060.9259261731
Atomization enthalpy at 298.15 K (kcal/mol): -2073.373194697
Atomization free energy at 298.15 K (kcal/mol): -1902.047549972