Molecule SMILES: CC1C(=O)NCC1(C)C
Rotational constants A, B, C (GHz): 2.32326, 1.50018, 1.15977
Dipole moment mu (Debye): 3.6435
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1173.4581
Zero-point vibrational energy (Hartree): 0.19417
Internal energy at 0 K (Hartree): -404.412514
Internal energy at 298.15 K (Hartree): -404.402906
Enthalpy at 298.15 K (Hartree): -404.401961
Free energy at 298.15 K (Hartree): -404.446228
Heat capacity at 298.15 K (cal/mol K): 36.989
Atomization energy at 0 K (kcal/mol): -2091.563425589
Atomization energy at 298.15 K (kcal/mol): -2105.086872048
Atomization enthalpy at 298.15 K (kcal/mol): -2117.534140572
Atomization free energy at 298.15 K (kcal/mol): -1943.0998162611