Molecule SMILES: CC1=CCC(=O)N(C1)C
Rotational constants A, B, C (GHz): 2.8621, 1.3124, 0.92016
Dipole moment mu (Debye): 3.7332
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1286.6797
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -403.205228
Internal energy at 298.15 K (Hartree): -403.19591
Enthalpy at 298.15 K (Hartree): -403.194966
Free energy at 298.15 K (Hartree): -403.239639
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1961.832214929
Atomization energy at 298.15 K (kcal/mol): -1973.7605335101
Atomization enthalpy at 298.15 K (kcal/mol): -1985.022437533
Atomization free energy at 298.15 K (kcal/mol): -1827.176941146