Molecule SMILES: CC1CCC1(C)NC=O
Rotational constants A, B, C (GHz): 2.90322, 1.12272, 1.03005
Dipole moment mu (Debye): 3.671
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1290.1306
Zero-point vibrational energy (Hartree): 0.193072
Internal energy at 0 K (Hartree): -404.375455
Internal energy at 298.15 K (Hartree): -404.365509
Enthalpy at 298.15 K (Hartree): -404.364565
Free energy at 298.15 K (Hartree): -404.41011
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -2068.3085695581
Atomization energy at 298.15 K (kcal/mol): -2081.6199179751
Atomization enthalpy at 298.15 K (kcal/mol): -2094.067814008
Atomization free energy at 298.15 K (kcal/mol): -1920.4354461991