Molecule SMILES: CC1=C(CCC1)C(=O)N
Rotational constants A, B, C (GHz): 2.44159, 1.41798, 0.92447
Dipole moment mu (Debye): 3.2612
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1275.2401
Zero-point vibrational energy (Hartree): 0.171316
Internal energy at 0 K (Hartree): -403.21482
Internal energy at 298.15 K (Hartree): -403.205363
Enthalpy at 298.15 K (Hartree): -403.204418
Free energy at 298.15 K (Hartree): -403.249272
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1967.8512812571
Atomization energy at 298.15 K (kcal/mol): -1979.6923760871
Atomization enthalpy at 298.15 K (kcal/mol): -1990.953652601
Atomization free energy at 298.15 K (kcal/mol): -1833.2217353431