Molecule SMILES: CCC1CC(C1)NC=O
Rotational constants A, B, C (GHz): 3.9276, 0.71888, 0.69043
Dipole moment mu (Debye): 3.6954
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1730.2943
Zero-point vibrational energy (Hartree): 0.19415
Internal energy at 0 K (Hartree): -404.373277
Internal energy at 298.15 K (Hartree): -404.363425
Enthalpy at 298.15 K (Hartree): -404.362481
Free energy at 298.15 K (Hartree): -404.409174
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -2066.941854956
Atomization energy at 298.15 K (kcal/mol): -2080.3121892191
Atomization enthalpy at 298.15 K (kcal/mol): -2092.760085252
Atomization free energy at 298.15 K (kcal/mol): -1919.8480977751